seq
stringlengths 9
7.18k
| smiles
stringlengths 1
1.98k
| affinity_uM
float32 0
1M
| neg_log10_affinity_M
float32 0
15
| smiles_can
stringlengths 1
2.02k
| affinity
float32 -4.17
5.45
|
|---|---|---|---|---|---|
HAIGYVWNTLYGWVDTGTGSLAAANLTARMQPISHHLAHPDTKRRFHELVCASGQIEHLTPIAAVAATDADILRAHSAAHLENMKRVSNLPTGGDTGDGITMMGNGGLEIARLSAGGAVELTRRVATGELSAGYALVNPPGHHAPHNAAMGFCIFNNTSVAAGYARAVLGMERVAILDWDVHHGNGTQDIWWNDPSVLTISLHQHLCFPPDSGYSTERGAGNGHGYNINVPLPPGSGNAAYLHAMDQVVLPALRAYRPQLIIVGSGFDASMLDPLARMMVTADGFRQMARRTIDCAADICDGRIVFVQEGGYSPHYLPFCGLAVIEELTGVRSLPDPYHEFLAGMGGNTLLDAERAAIEEIVPLLADI
|
COC(=O)[C@H](Cc1ccc(cc1)Br)NC(=O)CCCCCCC(=O)NO
| 1.69 | 5.772113 |
COC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)CCCCCCC(=O)NO
| -0.470508 |
GAMGSMERASLIQKAKLAEQAERYEDMAAFMKGAVEKGEELSCEERNLLSVAYKNVVGGQRAAWRVLSSIEQKSNEEGSEEKGPEVREYREKVETELQGVCDTVLGLLDSHLIKEAGDAESRVFYLKMKGDYYRYLAEVATGDDKKRIIDSARSAYQEAMDISKKEMPPTNPIRLGLALNFSVFHYEIANSPEEAISLAKTTFDEAMADLHTLSEDSYKDSTLIMQLLRDNLTLWT
|
O=CC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CC1=NC=NC1)COP(=O)(O)O)CO)C
| 17.200001 | 4.764472 |
C[C@@H](CC=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](COP(=O)(O)O)NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](C)[NH3+]
| -1.116486 |
SMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLTEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKTFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPH
|
N#CCN(c1cc(C)ccc1Cl)c1ncnc(c1)Nc1ccc(cc1)OC[C@@H](C[NH+](C)C)O
| 0.14 | 6.853872 |
Cc1ccc(Cl)c(N(CC#N)c2cc(Nc3ccc(OC[C@H](O)C[NH+](C)C)cc3)ncn2)c1
| 0.222984 |
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVESQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
|
CO[C@@H](C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C)C[C@@H]([C@@H](NC(=O)c1cc(cc(c1)N(S(=O)(=O)C)C)C(=O)N[C@@H](c1ccccc1)C)COc1cc(F)cc(c1)F)O
| 0.00032 | 9.49485 |
CO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
| 1.91606 |
MASRPILIKNFAEHYRLMSADSDFRFSEEFEELKHVGRDQPCTFADLPCNRPKNRFTNILPYDHSRFKLQPVDDDEGSDYINANYVPGHNSPREFIVTQGPLHSTRDDFWRMCWESNSRAIVMLTRCFEKGREKCDQYWPNDTVPVFYGDIKVQILNDSHYADWVMTEFMLCRGSEQRILRHFHFTTWPDFGVPNPPQTLVRFVRAFRDRIGAEQRPIVVHCSAGVGRSGTFITLDRILQQINTSDYVDIFGIVYAMRKERVWMVQTEQQYICIHQCLLAVLEGK
|
Oc1ccc(cc1OS(=O)(=O)O)N(=O)=O
| 97.690002 | 4.01015 |
O=[N+]([O-])c1ccc(O)c(OS(=O)(=O)O)c1
| -1.600066 |
EKSVSVILLAGPKQYIPLLGQPIALYSFFTFSRMPEVKEIVVVCDPFFRDIFEEYEESIDVDLSFAIPGKERQDSVYSGLQEIDVNSELVCIHDSARPLVNTEDVEKVLKDGSAVGAAVLGVPAKATIKEVNSDSLVVKTLWEMQTPQVIKPELLKKGFELVKSEGLEVTDDVSIVEYLKHPVYVSQGSYTNIKVTTPDDLLLAERIL
|
Oc1c(Br)cccc1c1[nH]c(c(c1Br)Br)Br
| 19 | 4.721246 |
Oc1c(Br)cccc1-c1[nH]c(Br)c(Br)c1Br
| -1.144197 |
RTALSPGVLSPTRPVPNWIARPEYVGKPAAQEGSEPWVQTPEVIEKMRVAGRIAAGALAEAGKAVAPGVTTDELDRIAHEYLVDNGAYPSTLGYKGFPKSCCTSLNEVICHGIPDSTVITDGDIVNIDVTAYIGGVHGDTNATFPAGDVADEHRLLVDRTREATMRAINTVKPGRALSVIGRVIESYANRFGYNVVRDFTGHGIGTTFHNGLVVLHYDQPAVETIMQPGMTFTIEPMINLGALDYEIWDDGWTVVTKDRKWTAQFEHTLLVTDTGVEILTC
|
CO[C@H]([C@@H]([C@H]([C@@H](/C=C/C(C)(C)C)O)O)O)C(=O)NC[C@@H]1CCCN(C1)C(=O)C1CC1
| 0.96 | 6.017729 |
CO[C@@H](C(=O)NC[C@@H]1CCCN(C(=O)C2CC2)C1)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C
| -0.313049 |
RKTYTLTDYLKNTYRLKLYSLRWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNYVKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYLCDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPSEPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISNEYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLYTLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKYPLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGTFEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWEYYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQISKALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP
|
[NH3+]Cc1c(CC(C)C)nc(c(c1c1ccc(cc1)C)C(=O)O)C
| 0.018 | 7.744728 |
Cc1ccc(-c2c(C[NH3+])c(CC(C)C)nc(C)c2C(=O)O)cc1
| 0.794093 |
TQFEERHLKFLQQLGKGGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNM
|
O=C1Nc2ccccc2C2=CC=NC3=NC=C([C@@H]1c1ccc(cc1)O)[C@@H]23
| 0.001 | 9 |
O=C1Nc2ccccc2C2=CC=NC3=NC=C([C@@H]1c1ccc(O)cc1)[C@@H]23
| 1.598822 |
MKKLREEAAKLFEEWKKLAEEAAKLLEGGGGGGGGELMKLCEEAAKKAEELFKLAEERLKKL
|
Cl[C@@H](C(F)(F)F)Br
| 2,600 | 2.585027 |
FC(F)(F)[C@H](Cl)Br
| -2.513682 |
GITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAFKSTLVGHDTFTK
|
OC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
| 0.00001 | 11 |
O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
| 2.88098 |
RQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHAPSSRCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSS
|
Clc1ccc(cc1)C[N@@H+]1CCN(CC1)C1=C(Br)C=N[C@H]2C1=NC(=N2)c1ccc(cc1)C[NH+]1CCOCC1
| 0.012 | 7.920819 |
Clc1ccc(C[NH+]2CCN(C3=C(Br)C=N[C@@H]4N=C(c5ccc(C[NH+]6CCOCC6)cc5)N=C34)CC2)cc1
| 0.906981 |
XMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLAVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
|
OCC(=O)N1CCN(CC1)c1ccc(cc1)Nc1nccc(n1)c1cnc(n1C(C)C)C
| 0.017 | 7.769551 |
Cc1ncc(-c2ccnc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3)n2)n1C(C)C
| 0.810007 |
SRAEDYEVLYTIGTYGRCQKIRRKSDGKILVWKELDYGSMTEAEKQMLVSEVNLLRELKHPNIVRYYDRIIDRTNTTLYIVMEYCEGGDLASVITKGTKERQYLDEEFVLRVMTQLTLALKECHRRSRDLKPANVFLDGKQNVKLGDFGFVGTPYYMSPEQMNRYNEKSDIWSLGCLLYELCALMPPFTAFSQKELAGKIREGKFRRIPYRYSDELNEIITRMLNLKDYHRPSVEEILENPLILEHHHHHH
|
NC(=O)c1sc(cc1O[C@@H](c1ccccc1C(F)(F)F)C)n1cnc2c1cccc2
| 50 | 4.30103 |
C[C@@H](Oc1cc(-n2cnc3ccccc32)sc1C(N)=O)c1ccccc1C(F)(F)F
| -1.413589 |
DPDPMKNTCKLLVVADHRFYRYMGRGEESTTTNYLIELIDRVDDIYRNTAWDNAGFKGYGIQIEQIRILKSPQEVKPGEKHYNMAKSYPNEEKDAWDVKMLLEQFSFDIAEEASKVCLAHLFTYQDFDMGTLGLAYVGSPRANSHGGVCPKAYYSPVGKKNIYLNSGLTSTKNYGKTILTKEADLVTTHELGHNFGAEHDPDGLAECAPNEDQGGKYVMYPIAVSGDHENNKMFSQCSKQSIYKTIESKAQECFQERSN
|
ONC(=O)[C@@H]1N(CCSC1(C)C)S(=O)(=O)c1ccc(cc1)OCC#CC
| 0.008 | 8.09691 |
CC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
| 1.01987 |
ANPLYQKHIISINDLSRDDLNLVLATAAKLKANPQPELLKHKVIASCFFEASTRTRLSFETSMHRLGASVVGFSDSANTSLGKKGETLADTISVISTYVDAIVMRHPQEGAARLATEFSGNVPVLNAGDGSNQHPTQTLLDLFTIQETQGRLDNLHVAMVGDLKYGRTVHSLTQALAKFDGNRFYFIAPDALAMPQYILDMLDEKGIAWSLHSSIEEVMAEVDILYMTRVQKERLDPSEYANVKAQFVLRASDLHNAKANMKVLHPLPRVDEIATDVDKTPHAWYFQQAGNGIFARQALLALVLNRDLVL
|
O=C(CP(=O)(O)O)N[C@H](C(=O)O)CC(=O)N
| 8.8 | 5.055517 |
NC(=O)C[C@H](NC(=O)CP(=O)(O)O)C(=O)O
| -0.929903 |
AEEWYFGKITRRESERLLLNPENPRGTFLVRESETTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFSSLQQLVAYYSKHADGLCHRLTNVCPT
|
CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C)C(C)C)Cc1ccc(cc1)OP(=O)(O)O)NC(=O)[C@H](Cc1ccc(cc1)OP(=O)(O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCC[NH2+]1)CCC(=O)N)C
| 0.4 | 6.39794 |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC[NH2+]1)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)C(C)C
| -0.069304 |
SEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDPKLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGAILQSFFTKMEQDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPDPALDEVRKEETVSLWDCDRKFRVKIRGIDIPVLPRNLTVFVEANIQHGQQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCQLLYYVNLLLIDHRFLLRRGEYVLHMWQISGFNADKLTSATNPDKENSMSISILLDNYCHPIALPKHQRAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQKVTLDIKSLSAEVSSQVISQLKQKLENLQNSQLPESFRVPYDPGLKAGALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDNIMITETGNLFHIDFGHIKERVPFVLTPDFLFVMGTSGKKTSPHFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPELTSKEDIEYIRDALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLH
|
COc1ccc(cc1)c1cccc(c1)S(=O)(=O)N1CCN(CC1)c1nccnc1c1ccc(cc1)OC
| 0.441 | 6.355561 |
COc1ccc(-c2cccc(S(=O)(=O)N3CCN(c4nccnc4-c4ccc(OC)cc4)CC3)c2)cc1
| -0.096472 |
KTYTLTDYLKNTYRLKLYSLRWISDHEYLYKQNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNYVKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYLCDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPSEPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISNEYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLYTLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKYPLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGTFEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWEYYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQISKALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP
|
N#Cc1cc2ncn(c2c(c1c1ccccc1Cl)C[NH3+])C
| 0.008 | 8.09691 |
Cn1cnc2cc(C#N)c(-c3ccccc3Cl)c(C[NH3+])c21
| 1.01987 |
IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWRNLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPVVLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNVPRLMTQDCLQQSRKVGDSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP
|
C[C@H](Nc1c(F)c(Oc2cccc(c2)C(=N)N)nc(c1F)Oc1ccccc1C(=O)O)CCc1ccccc1
| 0.086 | 7.065502 |
C[C@@H](CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccccc2C(=O)O)c1F
| 0.358656 |
ALLLQEAQAGFCRVDGTIDNNHTGFTGSGFANTNNAQGAAVVWAIDATSSGRRTLTIRYANGGTANRNGSLVINGGSNGNYTVSLPTTGAWTTWQTATIDVDLVQGNNIVQLSATTAEGLPNIDSLSVVGGTVRAGNCG
|
O[C@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O
| 22.200001 | 4.653647 |
O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
| -1.187533 |
STAIFSDRYKGQRVLGKGSFGEVILCKDKITGQECAVKVISKRQVKQKTDKESLLREVQLLKQLDHPNIMKLYEFFEDKGYFYLVGEVYTGGELFDEIISRKRFSEVDAARIIRQVLSGITYMHKNKIVHRDLKPENLLLESKSKDANIRIIDFGLSTHFEASKKMKDKIGTAYYIAPEVLHGTYDEKCDVWSTGVILYILLSGCPPFNGANEYDILKKVEKGKYTFELPQWKKVSESAKDLIRKMLTYVPSMRISARDALDHEWIQTYTKEQDVPSLDNAILNIRQFQGTQKLAQAALLYMGSKLTSQDETKELTAIFHKMDKNGDGQLDRAELIEGYKELMRMKGQDASMLDASAVEHEVDQVLDAVDFDKNGYIEYSEFVTVAMDRKTLLSRERLERAFRMFDSDNSGKISSTELATIFGVSDVDSETWKSVLSEVDKNNDGEVDFDEFQQMLLKLCGN
|
Nc1ncnc2c1c(nn2C(C)(C)C)c1ccc2c(c1)cccc2
| 0.018 | 7.744728 |
CC(C)(C)n1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21
| 0.794093 |
AAFGRATHAVVRALPESLGQHALRSAKGEEVDVARAERQHQLYVGVLGSKLGLQVVELPADESLPDCVFVEDVAVVCEETALITRPGAPSRRKEVDMMKEALEKLQLNIVEMKDENATLDGGDVLFTGREFFVGLSKRTNQRGAEILADTFKDYAVSTVPVADGLHLKSFCSMAGPNLIAIGSSESAQKALKIMQQMSDHRYDKLTVPDDIAANCIYLNIPNKGHVLLHRTPEEYPESAKVYEKLKDHMLIPVSMSELEKVDGLLTCCSVLINKK
|
CC(=N)NCCCC[C@@H](C(=O)O)[NH3+]
| 0.19 | 6.721246 |
CC(=N)NCCCC[C@H]([NH3+])C(=O)O
| 0.137961 |
EPRPNEECLQILGNAEKGAKFLSDAEIIQLVNAKHIPAYKLETLIETHERGVSIRRQLLSKKLSEPSSLQYLPYRDYNYSLVMGACCENVIGYMPIPVGVAGPLCLDEKEFQVPMATTEGCLVASTNRGCRAIGLGGGASSRVLADGMTRGPVVRLPRACDSAEVKAWLETSEGFAVIKEAFDSTSRFARLQKLHTSIAGRNLYIRFQSRSGDAMGMNMISKGTEKALSKLHEYFPEMQILAVSGNYCTDKKPAAINWIEGRGKSVVCEAVIPAKVVREVLKTTTEAMIEVNINKNLVGSAMAGSIGGYNAHAANIVTAIYIACGQDAAQNVGSSNCITLMEASGPTNEDLYISCTMPSIEIGTVGGGTNLLPQQACLQMLGVQGACKDNPGENARQLARIVCGTVMAGELSLMAALAAGH
|
O[C@@H](C[C@H](CC(=O)O)O)CCn1c(c2ccc(cc2)F)c(c(c1C(C)C)S(=O)(=O)N1CCOCC1)c1ccccc1
| 0.0045 | 8.346787 |
CC(C)c1c(S(=O)(=O)N2CCOCC2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
| 1.180061 |
NVSGSVKLWVDTTQVPYYKKIVANFNKKYPDVKVKVTQSPNGSANAKTDVGKDPAKAADVFEVANDQLGSMAEAGYINPLSPDATKAVKNNNVAVASEGVTWKGKMFAYPFAEQAQTIYYNKSKLTADDVKTWDGLTAKGVLATDFTNAYNFYPVFLSAGTQLYGKTGETVKGTDVNSAKGEQAMAWFAQQKSNKGVMQTSNALNQLKSGKAAAILDGPWNSANIKKILGKNFAVAPYPTIKLDGKDVQMQAFLGIETFAVNSHASGSNQKAAATLASFITNKESQLIVYDHSGQIPVDKTAQKSSKVASDPVAGAVMTMAKPGNSTLMPKMPQMATFWNDAAPLINGAYTGSIPASQYSTKLDTFVKNISK
|
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O[C@H](O[C@@H]5[C@H](O[C@H](O[C@@H]6[C@H](O[C@H](O[C@H]1[C@@H]([C@H]2O)O)[C@H](O)[C@H]6O)CO)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4O)CO)[C@@H]([C@H]3O)O)CO
| 49 | 4.309804 |
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@@H]9[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
| -1.407964 |
MGPSLDFALSLLRRNVRQVQTDQGHFTMLGVRDRLAVLPRHSQPGKTIWIEHKLVNILDAVELVDEQGVNLELTLITLDTNEKFRDITKFIPENISTASDATLVINTEHMPSMFVPVGDVVQYGFLNLSGKPTHRTMMYNFPTKAGQCGGVVTSVGKVIGIHIGGNGRQGFCAGLKRSYFA
|
OC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC(C)C
| 0.3883 | 6.410832 |
CC(C)COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O
| -0.061039 |
SRLFVKKTIVVGNVSKYIPPDKREENDQSTHKWMVYVRGSRREPSINHFVKKVWFFLHPSYKPNDLVEVREPPFHLTRRGWGEFPVRVQVHFKDSQNKRIDIIHNLKLDRTYTGLQTLGAETVVDVELHR
|
C/C=C/C(=O)NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CC=C[C@H]1C(=O)N[C@H](C(=O)O)C)C)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)C)CCCNC(=N)N
| 27.5 | 4.560668 |
C/C=C/C(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1CC=C[C@H]1C(=O)N[C@@H](C)C(=O)O
| -1.247141 |
GSHSMRYFFTSVSRPGRGEPRFIAVGYVDDTQFVRFDSDAASQRMEPRAPWIEQEGPEYWDGETRKVKAHSQTHRVDLGTLRGYYNQSEAGSHTVQRMYGCDVGSDWRFLRGYHQYAYDGKDYIALKEDLRSWTAADMAAQTTKHKWEAAHVAEQLRAYLEGTCVEWLRRYLENGKETLQRTDAPKTHMTHHAVSDHEATLRCWALSFYPAEITLTWQRDGEDQTQDTELVETRPAGDGTFQKWAAVVVPSGQEQRYTCHVQHEGLPKPLTLRWE
|
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)CC1=NC=NC1)C(C)C)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)[NH3+])CC(C)C
| 48 | 4.318759 |
CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC1=NC=NC1)C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)C(C)C
| -1.402223 |
STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK
|
CC(CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]([C@H](CC(=O)N[C@H](C(=O)N)CC(C)C)O)CC1CCCCC1)CC1=NC=NC1)Cc1ccccc1)CC1=NC=NC1)C
| 0.42 | 6.376751 |
CC(C)CC(=O)N[C@@H](CC1=NC=NC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(N)=O
| -0.082888 |
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEKE
|
[NH3+]CCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
| 708 | 3.149967 |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCC[NH3+])[C@@H](O)[C@H]1O
| -2.151511 |
LVHGGPCDKTSHPYQAALYTSGHLLCGGVLIHPLWVLTAAHCKKPNLQVFLGKHNLGQQESSQEQSSVVRAVIHPDYDAASHDQDIMLLRLARPAKLSELIQPLPLERDCSAQTTSCHILGWGKTADGDFPDTIQCAYIHLVSREECEHAYPGQITQNMLCAGDEKYGKDSCQGDSGGPLVCGDHLRGLVSWGDYPCGSKERPGVYTNVCRYTNWIQKTIQA
|
NC(=N)c1ccc(cc1OCc1cccnc1)NCc1[nH]cc(n1)c1ccccc1
| 1.38 | 5.860121 |
N=C(N)c1ccc(NCc2nc(-c3ccccc3)c[nH]2)cc1OCc1cccnc1
| -0.414089 |
GSNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
COc1ccc(cc1S(=O)(=O)Nc1cc2c(C)noc2cc1O)Br
| 0.23 | 6.638272 |
COc1ccc(Br)cc1S(=O)(=O)Nc1cc2c(C)noc2cc1O
| 0.084768 |
PPQPRKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKENKVPYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYIRKIGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQITDFGTAKVLSPSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLVAGLPPFRAGNEYLIFQKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRLGCEEMEGYGPLKAHPFFESVTWENLHQQTPPKLT
|
COC1=C[C@@H]2C(=NC(=N2)c2ccn[nH]2)C=C1
| 93 | 4.031517 |
COC1=C[C@H]2N=C(c3ccn[nH]3)N=C2C=C1
| -1.586368 |
LPLDPLWEFPRDRLVLGKPLGEGAFGQVVRAEAFGMDPARPDQASTVAVKMLKDNASDKDLADLVSEMEVMKLIGRHKNIINLLGVCTQEGPLYVIVECAAKGNLREFLRARRPPGPDLSPDGPRSSEGPLSFPVLVSCAYQVARGMQYLESRKCIHRDLAARNVLVTEDNVMKIADFGLARGVHHIDYYKKTSNGRLPVKWMAPEALFDEVYTHQSDVWSFGILLWEIFTLGGSPYPGIPVEELFSLLREGHRMDRPPHCPPELYGLMRECWHAAPSQRPTFKQLVEALDKVLLAV
|
C[N@@H+]1CC[N@H+](CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)c1ccc(c(c1)C#Cc1cnc2n1nccc2)C
| 0.452 | 6.344862 |
Cc1ccc(C(=O)Nc2ccc(C[NH+]3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
| -0.103332 |
MQLRFARLSEHATAPTRGSARAAGYDLYSAYDYTIPPMEKAVVKTDIQIALPSGCYGRVAPRSGLAAKHFIDVGAGVIDEDYRGNVGVVLFNFGKEKFEVKKGDRIAQLICERIFYPEIEEVQAL
|
O=C1CCN(C(=O)N1)CCCS(=O)(=O)N1CCC[C@@H]1C(c1ccccc1)(c1ccccc1)O
| 0.32 | 6.49485 |
O=C1CCN(CCCS(=O)(=O)N2CCC[C@@H]2C(O)(c2ccccc2)c2ccccc2)C(=O)N1
| -0.007177 |
ENLGDKLSISQVYHLAQEYRDHAYSIANKIGSEEGLKQYYGLMNMSIQMFQLLKTKCTLSVLEDSKVTFEMVELLIQETYNFDLAELYISSLKERLQTHQSDTDLVEEIMRCEFLLLHDLPLMRDSKFHYKIALRNCNELVQYMVNLQDELYQNWASVFQYVGVMLCIKLKQHRRVKTSFHGLLSQCREKSQWKWFLNLCYVNYLLNERFPIPEDALQELRSTELHTVGPELYAWKLALEMVIQLCKDGNITDHLNEFKNFFDTNKQSLVTNEGKGCVIKIMPRIALKVELPMIFHYKELKNILLLLQSVSYIVNCYDEKGNFSRKFLPKVYSTTQKLIKNIAAGGVSMNELDSRIQTYKSILEFCEFYKVWEQTLLKGAVVTTESPKLGPSPGYVRLLQAMKVQFEGGGAVEEYTRLAQSGGTSSEVKMISLLNCYTVQAARVSRCSGDKQGELVEQCNKVWLQVEKLLQETDLQFNPIWECTVTILWLFSHFEPFSWNPLPCSDKQRAEYVSKLREFYSSNKFVAADNRFKLKKALLLQILVNYLGGRMLEHDLGEIYAISAKCFDMCRQQGGMRKVQYVIGIWHLMNCTVAMRGKDVALTNAKLEALVKQITSV
|
OC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@H]([C@H](OP(=O)(O)O)C)NC(=O)[C@H](Cc1ccccc1)[NH3+])COP(=O)(O)O
| 22.6 | 4.645892 |
C[C@@H](OP(=O)(O)O)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
| -1.192505 |
SPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKNKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDQSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQV
|
N=Cc1cc(cc(c1)Cl)Oc1cc(ccc1Cl)OCc1nnc2-c1ccc[nH]2
| 0.0005 | 9.30103 |
N=Cc1cc(Cl)cc(Oc2cc(OCc3nnc4[nH]cccc3-4)ccc2Cl)c1
| 1.791806 |
AMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDFGHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSERGE
|
OC(=O)C1=C[C@@H](O)C(=O)C(=CC1=C)O
| 0.008 | 8.09691 |
C=C1C=C(O)C(=O)[C@H](O)C=C1C(=O)O
| 1.01987 |
GAMAEEQMRLPSADVYRFAEPDSEENIIFEAGIPIIKAGTVIKLIERLTYHMYADPNFVRTFLTTYRSFCKPQELLSLIIERFEIPEAELKRFRKEYIQPVQLRVLNVCRHWVEHHFYDFERDAYLLQRMEEFIGTVRGKAMKKWVESITKIIQRKKIARDITFQSSPPTVEWHISRPGHIETFDLLTLHPIEIARQLTLLESDLYRAVQPSELVGSVWTKEDKEINSPNLLKMIRHTTNLTLWFEKCIVETENLEERVAVVSRIIEILQVFQELNNFNGVLEVVSAMNSSPVYRLDHTFEQIPSRQKKILEEAHELSEDHYKKYLAKLRSINPPCVPFFGIYLTNILKTEEGNPEVLKRHGKELINFSKRRKVAEITGEIQQYQNQPYCLRVESDIKRFFENLNPMGNSMEKEFTDYLFNKSLEIEPRNPKPLPRFPKKYSYPLKSPGVRPSNP
|
COc1cc2c(nc(nc2cc1OC)C)N[C@@H](c1ccc(s1)c1ccccc1CO)C
| 0.28 | 6.552842 |
COc1cc2nc(C)nc(N[C@H](C)c3ccc(-c4ccccc4CO)s3)c2cc1OC
| 0.03 |
GELSKDGDLIVSMRILGKKRTKTWHKGTLIAIQTVGPGKKYKVKFDNKGKSLLSGNHIAYDYHPPDKLYVGSRVVAKYKDGNQVWLYAGIVAETPNVKNKLRFLIFFDDGYASYVTQSELYPICRPLKKTWEDIEDISCRDFIEEYVTAYPNRPMVLLKSGQLIKTEAEGTWWKSRVEEVDGSLVRILFLDDKRCEWIYRGSTRLEPMFSMKTSSA
|
CC[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H](CCCC[N+](C)(C)C)[NH3+])C)CCCCNC(=O)C)C
| 55.599998 | 4.254925 |
CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CCCC[N+](C)(C)C)[C@@H](C)O)C(N)=O
| -1.443146 |
DKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE
|
O=C(N1CCN(CC1)C(=O)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2)[C@@H]1C=C1
| 0.14 | 6.853872 |
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2C=C2)CC1
| 0.222984 |
PRSVASSKLWMLEFSAFLEQQQDPDTYNKHLFVHIGQSSPSYSDPYLEAVDIRQIYDKFPEKKGGLKDLFERGPSNAFFLVKFWADLNTNGSSFYGVSSQYESPENMIITCSTKVCSFGKQVVEKVETEYARYENGHYSYRIHRSPLCEYMINFIHKLKHLPEKYMMNSVLENFTILQVVTNRDTQETLLCIAYVFEVSASEHGAQHHIYRLVKE
|
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)CCC(=O)O)CCCC[NH3+])Cc1cccc2c1cccc2)Cc1ccccc1)CO)CC(=O)O)O)CC1CCC1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=c2ccc(cc2=NC1)Cl)NC(=O)[C@@H]1CCCN1C(=O)C)CCCNC(=N)N)CC(C)C)CCCNC(=N)N
| 0.025 | 7.60206 |
CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=c2ccc(Cl)cc2=NC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CC1CCC1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(N)=O
| 0.702632 |
WMPAYACQRPTPLTHHNTGLSEALEILAEAAGFEGSEGRLLTFCRAASVLKALPSPVTTLSQLQGLPHFGEHSSRVVQELLEHGVCEEVERVRRSERYQTMKLFTQIFGVGVKTADRWYREGLRTLDDLREQPQKLTQQQKAGLQHHQDLSTPVLRSDVDALQQVVEEAVGQALPGATVTLTGGFRRGKLQGHDVDFLITHPKEGQEAGLLPRVMCRLQDQGLILYHQHQHSCCAFERSFCIFRLPQPGSWKAVRVDLVVAPVSQFPFALLGWTGSKLFQRELRRFSRKEKGLWLNSHGLFDPEQKTFFQAASEEDIFRHLGLEYLPPEQRNA
|
O[C@H]1C[C@@H](O[C@@H]1CO[P@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)n1cc(C)c(=O)[nH]c1=O
| 1.62 | 5.790485 |
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
| -0.458731 |
GSMQAIKCVVVGDGAVGKTCLLISYTTNAFPGEYIPTVFDNYSANVMVDGKPVNLGLWDTAGIADVFLICFSLVSPASFENVRAKWYPEVRHHCPNTPIILVGTKLDLRDDKDTIEKLKEKKLTPITYPQGLAMAKEIGAVKYLECSALTQRGLKTVFDEAIRAVLCPPPV
|
O[C@@H]1[C@@H](CO[P@@](=O)(O[P@@](=O)(NP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O
| 0.0276 | 7.559091 |
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
| 0.675085 |
NGNSLSAAELTCGMIMCLARQIPQATASMKDGKWERKKFMGTELNGKTLGILGLGRIGREVATRMQSFGMKTIGYDPIISPEVSASFGVQQLPLEEIWPLCDFITVHTPLLPSTTGLLNDNTFAQCKKGVRVVNCARGGIVDEGALLRALQSGQCAGAALDVFTEEPPRDRALVDHENVISCPHLGASTKEAQSR
|
Nc1cccc(c1)c1cnco1
| 9,300 | 2.031517 |
Nc1cccc(-c2cnco2)c1
| -2.868526 |
DILLTQSPVILSVSPGERVSFSCRASQSIGTNIHWYQQRTNGSPRLLIKYASESISGIPSRFSGSGSGTDFTLSINSVESEDIADYYCQQNNNWPTTFGAGTKLELKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRG
|
[NH3+]CCCC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)N)[NH3+])Cc1ccccc1)CC(=O)O)CC(C)C)CO)CCCNC(=N)NCCC(=O)O)CCCNC(=N)N)CC(C)C
| 11.8 | 4.928118 |
CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)NCCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CCC(N)=O)[C@@H](C)O)C(=O)N[C@@H](CCCC[NH3+])C(=O)O
| -1.011576 |
VLQRRDWENPGVTQLNRLAAHPPFASWRNSEEARTDRPSQQLRSLNGEWRFAWFPAPEAVPESWLECDLPEADTVVVPSNWQMHGYDAPIYTNVTYPITVNPPFVPTENPTGCYSLTFNVDESWLQEGQTRIIFDGVNSAFHLWCNGRWVGYGQDSRLPSEFDLSAFLRAGENRLAVMVLRWSDGSYLEDQDMWRMSGIFRDVSLLHKPTTQISDFHVATRFNDDFSRAVLEAEVQMCGELRDYLRVTVSLWQGETQVASGTAPFGGEIIDERGGYADRVTLRLNVENPKLWSAEIPNLYRAVVELHTADGTLIEAEACDVGFREVRIENGLLLLNGKPLLIRGVNRHEHHPLHGQVMDEQTMVQDILLMKQNNFNAVRCSHYPNHPLWYTLCDRYGLYVVDEANIETHGMVPMNRLTDDPRWLPAMSERVTRMVQRDRNHPSVIIWSLGNESGHGANHDALYRWIKSVDPSRPVQYEGGGADTTATDIICPMYARVDEDQPFPAVPKWSIKKWLSLPGETRPLILCEYAHAMGNSLGGFAKYWQAFRQYPRLQGGFVWDWVDQSLIKYDENGNPWSAYGGDFGDTPNDRQFCMNGLVFADRTPHPALTEAKHQQQFFQFRLSGQTIEVTSEYLFRHSDNELLHWMVALDGKPLASGEVPLDVAPQGKQLIELPELPQPESAGQLWLTVRVVQPNATAWSEAGHISAWQQWRLAENLSVTLPAASHAIPHLTTSEMDFCIELGNKRWQFNRQSGFLSQMWIGDKKQLLTPLRDQFTRAPLDNDIGVDEATRIDPNAWVERWKAAGHYQAEAALLQCTADTLADAVLITTAHAWQHQGKTLFISRKTYRIDGSGQMAITVDVEVASDTPHPARIGLNCQLAQVAERVNWLGLGPQENYPDRLTAACFDRWDLPLSDMYTPYVFPSENGLRCGTRELNYGPHQWRGDFQFNISRYSQQQLMETSHRHLLHAEEGTWLNIDGFHMGIGGDDSWSPSVSAEFQLSAGRYHYQLVWCQK
|
OC[C@H]1O[C@@H](SC(C)C)[C@@H]([C@H]([C@H]1O)O)O
| 250 | 3.60206 |
CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
| -1.861684 |
MDAVAVYHGKISRETGEKLLLATGLDGSYLLRDSESVPGVYCLCVLYHGYIYTYRVSQTETGSWSAETAPGVHKRYFRKIKNLISAFQKPDQGIVIPLQYPVEKKSS
|
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCC[NH3+])CCC(=O)N)C(C)C)CCC(=O)N)C)Cc1ccc(cc1)O)[C@H](CC)C)[C@H](O)C)CC(C)C)CO)NC(=O)[C@H](CCCNC(=N)N)[NH3+]
| 0.6 | 6.221849 |
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCNC(=N)N)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCC[NH3+])C(=O)O)C(C)C
| -0.182192 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
|
Fc1ccc(cc1)NC(=O)C1=NN=C[C@@H]1NC(=O)c1ccccc1
| 0.14 | 6.853872 |
O=C(Nc1ccc(F)cc1)C1=NN=C[C@@H]1NC(=O)c1ccccc1
| 0.222984 |
KTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITYVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLSEQGLLDKLKNKWWYDEC
|
CCN1CNS(=O)(=O)c2c1ccnc2
| 1,200 | 2.920819 |
CCN1CNS(=O)(=O)c2cnccc21
| -2.298413 |
VTLKESGPGILQPSQTLSLTCSFSGFSLSTNGMGVSWIRQPSGKGLEWLAHIYWDEDKRYNPSLKSRLTISKDTSNNQVFLKITNVDTADTATYYCARRRIIYDVEDYFDYWGQGTTLTVSSAKTTPPSVYPLAPGSAAQTNSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPR
|
NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)CC1=NC=NC1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCC(=O)O)Cc1ccccc1
| 0.0245 | 7.610834 |
C[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](CC(=O)O)C(=O)O
| 0.708257 |
SKARVYADVNVLRPKEYWDYEALTVQWGEQDDYEVVRKVGRGKYSEVFEGINVNNNEKCIIKILKPVKKKKIKREIKILQNLCGGPNIVKLLDIVRDQHSKTPSLIFEYVNNTDFKVLYPTLTDYDIRYYIYELLKALDYCHSQGIMHRDVKPHNVMIDHELRKLRLIDWGLAEFYHPGKEYNVRVASRYFKGPELLVDLQDYDYSLDMWSLGCMFAGMIFRKEPFFYGHDNHDQLVKIAKVLGTDGLNVYLNKYRIELDPQLEALVGRHSRKPWLKFMNADNQHLVSPEAIDFLDKLLRYDHQERLTALEAMTHPYFQQVRAAENS
|
OC(=O)c1ccc(cc1)/C=N/N=C1c2ccccc2-c2c1cccc2
| 9.5 | 5.022276 |
O=C(O)c1ccc(/C=N/N=C2c3ccccc3-c3ccccc32)cc1
| -0.951213 |
PSGVEGAAFQSRLPHDRMTSQEAACFPDIISGPQQTQKVFLFIRNRTLQLWLDNPKIQLTFEATLQQLEAPYNSDTVLVHRVHSYLERHGLINFGIYKRIKPLPTKKTGKVIIIGSGVSGLAAARQLQSFGMDVTLLEARDRVGGRVATFRKGNYVADLGAMVVTGLGGNPMAVVSKQVNMELAKIKQKCPLYEANGQAVPKEKDEMVEQEFNRLLEATSYLSHQLDFNVLNNKPVSLGQALEVVIQLQEKHVKDEQIEHWKKIVKTQEELKELLNKMVNLKEKIKELHQQYKEASEVKPPRDITAEFLVKSKHRDLTALCKEYDELAETQGKLEEKLQELEANPPSDVYLSSRDRQILDWHFANLEFANATPLSTLSLKHWDQDDDFEFTGSHLTVRNGYSCVPVALAEGLDIKLNTAVRQVRYTASGCEVIAVNTRSTSQTFIYKCDAVLCTLPLGVLKQQPPAVQFVPPLPEWKTSAVQRMGFGNLNKVVLCFDRVFWDPSVNLFGHVGSTTASRGELFLFWNLYKAPILLALVAGEAAGIMENISDDVIVGRCLAILKGIFGSSAVPQPKETVVSRWRADPWARGSYSYVAAGSSGNDYDLMAQPITPGPSIPGAPQPIPRLFFAGEHTIRNYPATVHGALLSGLREAGRIADQFLGAMYT
|
O=C1NC(=O)[C@]23[C@H](N1)N(C[C@@H]([C@@H]([C@@H](CO[P@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc4c1ncnc4N)O)O)O)O)O)c1c(N2[C@@H](C[C@@H]3c2ccccc2)O)cc(c(c1)C)C
| 500 | 3.30103 |
Cc1cc2c(cc1C)N1[C@H](O)C[C@H](c3ccccc3)[C@]13C(=O)NC(=O)N[C@@H]3N2C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
| -2.054668 |
PRKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKENKVPYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYIRKIGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQITDFGTAKVLSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLVAGLPPFRAGNEYLIFQKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRLGCEEMEGYGPLKAHPFFESVTWENLHQQTPPKLT
|
O=C(N1CCCC1)Nc1cccc(c1)Nc1ncc(c(n1)NCCCNC(=O)C(C(=O)N)(C)C)Br
| 0.03 | 7.522879 |
CC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br
| 0.65187 |
NVAELKKSFNRHLHFTLVKDRNVATTRDYYFALAHTVRDHLVGRWIRTQQHYYDKCPKRVYYLSLEFYMGRTLQNTMINLGLQNACDEAIYQLGLDIEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEYGIFNQKIRDGWQVEEADDWLRYGNPWEKSRPEFMLPVHFYGKVEHTNTGTKWIDTQVVLALPYDTPVPGYMNNTVNTMRLWSARAPGDYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKAFDAFPDQVAIQLNDTHPALAIPELMRIFVDIEKLPWSKAWELTQKTFAYTNHTVLPEALERWPVDLVEKLLPRHLEIIYEINQKHLDRIVALFPKDVDRLRRMSLIEEEGSKRINMAHLCIVGSHAVNGVAKIHSDIVKTKVFKDFSELEPDKFQNKTNGITPRRWLLLCNPGLAELIAEKIGEDYVKDLSQLTKLHSFLGDDVFLRELAKVKQENKLKFSQFLETEYKVKINPSSMFDVQVKRIHEYKRQLLNCLHVITMYNRIKKDPKKLFVPRTVIIGGKAAPGYHMAKMIIKLITSVADVVNNDPMVGSKLKVIFLENYRVSLAEKVIPATDLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENLFIFGMRIDDVAALDKKGYEAKEYYEALPELKLVIDQIDNGFFSPKQPDLFKDIINMLFYHDRFKVFADYEAYVKCQDKVSQLYMNPKAWNTMVLKNIAASGKFSSDRTIKEYAQNIWNVEPS
|
ClC1=C[C@@H]2C(=NC(=C2)C(=O)N[C@H](C(=O)N2C[C@H](C2)C(=O)O)Cc2ccccc2)C=C1
| 0.045 | 7.346787 |
O=C(N[C@@H](Cc1ccccc1)C(=O)N1CC(C(=O)O)C1)C1=C[C@@H]2C=C(Cl)C=CC2=N1
| 0.538982 |
TPQNITDLCAEYHNTQIYTLNDKIFSYTESLAGKREMAIITFKNGAIFQVEVPGSQHIDSQKKAIERMKDTLRIAYLTEAKVEKLCVWNNKTPHAIAAISMAN
|
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O)O)O)O)[C@@H]([C@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O
| 4,570 | 2.340084 |
CC(=O)N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O
| -2.67071 |
RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGSVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVASIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
|
CN1C(=N)N[C@](CC1=O)(C)c1cccc(c1)NC(=O)c1ccc(cn1)OCC(F)(F)F
| 0.06 | 7.221849 |
CN1C(=N)N[C@](C)(c2cccc(NC(=O)c3ccc(OCC(F)(F)F)cn3)c2)CC1=O
| 0.458886 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF
|
O=C([C@@H]1C=CCN1C(=O)[C@@H](CC1CCCCC1)[NH2+]CC(=O)O)NCc1scc(n1)C(=N)N
| 0.00139 | 8.856985 |
N=C(N)c1csc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)[NH2+]CC(=O)O)n1
| 1.507138 |
SDEEILEKLRSIVSVGDPKKKYTRFEKIGQGASGTVYTAMDVATGQEVAIRQMNLQQQPKKELIINEILVMRENKNPNIVNYLDSYLVGDELWVVMEYLAGGSLTDVVTETCMDEGQIAAVCRECLQALEFLHSNQVIHRDIKSDNILLGMDGSVKLTDFGFCAQITPEQSKRSTMVGTPYWMAPEVVTRKAYGPKVDIWSLGIMAIEMIEGEPPYLNENPLRALYLIATNGTPELQNPEKLSAIFRDFLNRCLEMDVEKRGSAKELLQHQFLKIAKPLSSLTPLIAAAKEAT
|
O=C[Ru]12345(N6[C@H]7C=CC(=CC7=c7c6c6N1C=CC=c6c1c7C(=O)NC1=O)O)[C@@H]1C4=C3C2=C51
| 1.09 | 5.962574 |
O=C[Ru]12345(C6=C1C2C3=C64)N1C=CC=c2c3c(c4c(c21)N5[C@H]1C=CC(O)=CC=41)C(=O)NC3=O
| -0.348408 |
ASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKV
|
ClC1=C[C@H]2C(=NC=N2)C=C1
| 97 | 4.013228 |
ClC1=C[C@@H]2N=CN=C2C=C1
| -1.598092 |
EDHLAKELEDLNKWGLNIFNVAGYSHNRPLTIMYAIFQERDLLKTFRISSDTFITYMMTLEDHYHSDVAYHNSLHAADVAQSTHVLLSTPALDAVFTDLEILAAIFAAAIHDVDHPGVSNQFLINTNSELALMYNDESVLENHHLAVGFKLLQEEHCDIFMNLTKKQRQTLRKMVIDMVLATDMSKHMSLLADLKTMVETKKVTSSGVLLLDNYTDRIQVLRNMVHCADLSNPTKSLELYRQWTDRIMEEFFQQGDKERERGMEISPMCDKHTASVEKSQVGFIDYIVHPLWETWADLVQPDAQDILDTLEDNRNWYQSMIP
|
CCOC(=O)c1c(C)nn(c1C)c1ccccc1Cl
| 0.056 | 7.251812 |
CCOC(=O)c1c(C)nn(-c2ccccc2Cl)c1C
| 0.478095 |
EAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKETSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGRAVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYDMDDVVDADEYLIP
|
CO[C@@H]1CCN(CC1)c1nccc(n1)Nc1ncc2c(c1)[nH]c(c2)C1=CN=NC1
| 0.066 | 7.180456 |
COC1CCN(c2nccc(Nc3cc4[nH]c(C5=CN=NC5)cc4cn3)n2)CC1
| 0.43235 |
APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ
|
ClCS(=O)(=O)NCB(O)O
| 0.31 | 6.508638 |
O=S(=O)(CCl)NCB(O)O
| 0.001662 |
ERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPP
|
CC(Nc1nc2c(s1)cc(cc2)c1ocnc1c1ccccc1F)C
| 0.0064 | 8.19382 |
CC(C)Nc1nc2ccc(-c3ocnc3-c3ccccc3F)cc2s1
| 1.081997 |
PLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLH
|
[NH3+][C@H]1CCC[C@@H](C1)Nc1cccc(n1)c1[nH]nc2c1cc(nc2)c1cccnc1
| 0.000035 | 10.455932 |
[NH3+][C@H]1CCC[C@H](Nc2cccc(-c3[nH]nc4cnc(-c5cccnc5)cc34)n2)C1
| 2.532189 |
MLDKIVIANRGEIALRILRACKELGIKTVAVHSSADRDLKHVLLADETVCIGPAPSVKSYLNIPAIISAAEITGAVAIHPGYGFLSENANFAEQVERSGFIFIGPKAETIRLMGDKVSAIAAMKKAGVPCVPGSDGPLGDDMDKNRAIAKRIGYPVIIKASGGGGGRGMRVVRGDAELAQSISMTRAEAKAAFSNDMVYMEKYLENPRHVEIQVLADGQGNAIYLAERDCSMQRRHQKVVEEAPAPGITPELRRYIGERCAKACVDIGYRGAGTFEFLFENGEFYFIEMNTRIQVEHPVTEMITGVDLIKEQLRIAAGQPLSIKQEEVHVRGHAVECRINAEDPNTFLPSPGKITRFHAPGGFGVRWESHIYAGYTVPPYYDSMIGKLICYGENRDVAIARMKNALQELIIDGIKTNVDLQIRIMNDENFQHGGTNIHYLEKKLGLQ
|
Brc1cccc(c1)C(=O)c1cnc(o1)N
| 21.5 | 4.667562 |
Nc1ncc(C(=O)c2cccc(Br)c2)o1
| -1.178613 |
QISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPA
|
CCCC#Cc1cn(c(=O)[nH]c1=O)[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
| 303 | 3.518557 |
CCCC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)[nH]c1=O
| -1.915215 |
NQFYSVEVGDSTFTVLKRYQNLKPIGSGGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLAVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRISVDDALQHPYINVWYHTIEEWKELIYKEVMN
|
N#Cc1c(NC(=O)c2ccccc2F)sc2c1CCCC2
| 0.4 | 6.39794 |
N#Cc1c(NC(=O)c2ccccc2F)sc2c1CCCC2
| -0.069304 |
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
|
CC#Cc1cncc(c1)c1ccc2c(c1)[C@@]1(COC(=N)N1)c1c(O2)cnc(c1)C1=CCOCC1
| 0.00031 | 9.508638 |
CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(COC(=N)N2)c2cc(C4=CCOCC4)ncc2O3)c1
| 1.924899 |
SMSYTWTGALITPCAAEESKLPINPLSNSLLRHHNMVYATTSRSASLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSIEEACKLTPPHSAKSKFGYGAKDVRNLSSRAVNHIRSVWEDLLEDTETPIDTTIMAKSEVFCVQRKPARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPKQRVEFLVNTWKSKKCPMGFSYDTRCFDSTVTESDIRVEESIYQCCDLAPEARQAIRSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKATAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAAALRAFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPINSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLGKALDCQIYGACYSIEPLDLPQIIERLHGLSAFTLHSYSPGEINRVASCLRKLGVPPLRTWRHRARSVRAKLLSQGGRAAICGRYLFNWAVRTKLKLTPIPAASQLDLSGWFVAGYSGGDIYHSLSRAR
|
Fc1ccc(c(c1)Cn1c(C(=O)NS(=O)(=O)C)c(c2c1ccc1c2occ1)[C@@H]1C=CC=NC1=O)F
| 0.015 | 7.823909 |
CS(=O)(=O)NC(=O)c1c([C@@H]2C=CC=NC2=O)c2c3occc3ccc2n1Cc1cc(F)ccc1F
| 0.844854 |
PNFVGRDADGNVTVDGRSYPMAESVVATESTIHRSMKEMAQTLANAYKTLKHRDTHNKGNSALAPITDENPLIIISVLKGSYIFTADMVRYLGDCGLPNVVDFIRILDNLRFTELTGKHVLIMEDIADTGRTMKLLVEKIRREYRPASLKVCVLVDKPGGRVVDFKPEFVCLTAPTRYVVGYGFEVNDRYRNYRHVFVLKPEYAKRYPSKL
|
N=c1[nH]c(=O)c2c([nH]1)n(cn2)C[C@H](OCCP(=O)(O)O)COCCP(=O)(O)O
| 0.77 | 6.113509 |
N=c1[nH]c(=O)c2ncn(C[C@@H](COCCP(=O)(O)O)OCCP(=O)(O)O)c2[nH]1
| -0.251647 |
IMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYRSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVL
|
CCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(nc2NCC(c1ccccc1)c1ccccc1)C(=O)NCCNC(=O)NC1CCN(CC1)c1ccccn1
| 0.00475 | 8.323306 |
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCNC(=O)NC4CCN(c5ccccn5)CC4)nc32)[C@H](O)[C@@H]1O
| 1.165008 |
HMSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEE
|
Cc1cc(C)n2c(n1)nc(n2)CCc1cc(=O)n2c(n1)c1cccnc1[nH]2
| 0.0029 | 8.537602 |
Cc1cc(C)n2nc(CCc3cc(=O)n4[nH]c5ncccc5c4n3)nc2n1
| 1.302388 |
AMGSMERASLIQKAKLAEQAERYEDMAAFMKGAVEKGEELSCEERNLLSVAYKNVVGGQRAAWRVLSSIEQKSNGPEVREYREKVETELQGVCDTVLGLLDSHLIKEAGDAESRVFYLKMKGDYYRYLAEVATGDDKKRIIDSARSAYQEAMDISKKEMPPTNPIRLGLALNFSVFHYEIANSPEEAISLAKTTFDEAMADLHTLSEDSYKDSTLIMQLLRDNLTLWT
|
O=C(NC1CCCCC1)COc1ccccc1P(=O)(O)O
| 15 | 4.823909 |
O=C(COc1ccccc1P(=O)(O)O)NC1CCCCC1
| -1.078382 |
QSMSVKGRIYSILKQIGSGSSKVFQVLNEKKQIYAIKYVNLEEADNQTLDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKKKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDFGIANQVGTVNYMPPEAIKDISPKSDVWSLGCILYYMTYGKTPFQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHPYVQIQ
|
n1ccc2c(c1)c1sccc1nc2
| 69.099998 | 4.160522 |
c1cc2cnc3ccsc3c2cn1
| -1.503666 |
IDDYSTWDIVKATQYGIYERCRELVEAGYDVRQPDKANVTLLHWAAINNRIDLVKYYISKGAIVDQLGGDLNSTPLHWATRQGHLSMVVQLMKYGADPSLIDGEGCSCIHLAAQFGHTSIVAYLIAKGQDVDMMDQNGMTPLMWAAYRTHSVDPTRLLLTFNVSVNLGDKYHKNTALHWAVLAGNTTVISLLLEAGANVDAQNIKGESALDLAKQRKNVWMINHLQEAR
|
[NH3+]CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C)C)CCC(=O)N)CO)C)C(C)C)C(C)C
| 0.8 | 6.09691 |
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[NH3+])C(C)C)C(C)C)C(=O)O
| -0.262288 |
IVGGRRARPHAWPFMVSLQLRGGHFCGATLIAPNFVMSAAHCVANVNVRAVRVVLGAHNLSRREPTRQVFAVQRIFENGYDPVNLLNDIVILQLNGSATINANVQVAQLPAQGRRLGNGVQCLAMGWGLLGGIASVLQELNVTVVTSLCRRSNVCTLVRGRQAGVCFGDSGSPLVCNGLIHGIASFVRGGCASGLYPDAFAPVAQFVNWIDSIIQ
|
CCOC(=O)C1=C(C)N(c2n([C@@H]1c1ccc(cc1)C#N)ccn2)c1cccc(c1)C(F)(F)F
| 0.0065 | 8.187087 |
CCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nccn2[C@@H]1c1ccc(C#N)cc1
| 1.07768 |
IAREDVVLNRILGEGFFGEVYEGVYTHKGEKINVAVKTCKDNKEKFMSEAVIMKNLDHPHIVKLIGIIEPTWIIMELYPYGELGHYLERNKNSLKVLTLVLYSLQICKAMAYLESINCVHRDIAVRNILVASPECVKLGDFGPIKWMSPESINFRRFTTASDVWMFAVCMWEILSFGKQPFFWLENKDVIGVLEKGDRLPKPDLCPPVLYTLMTRCWDYDPSDRPRFTELVCSLSDVYQMEKDIA
|
O=C1Nc2c(C1)cc(cc2)Nc1ncc(c(n1)NCc1cccnc1N(S(=O)(=O)C)C)C(F)(F)F
| 0.0015 | 8.823909 |
CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
| 1.485933 |
TFDMNRVIDEFDEMTRNAHQVQKQTLKEILLKNQSAIYLQNCGLNGNATDPEEAFKSMVPLVTDVELEPYIKRMVDGDTSPILTGHPVPAISLSSGTSQGRPKFIPFTDELMENTLQLFRTAFAFRNRDFPIDDNGKALQFIFSSKQYISTGGVPVGTATTNVYRNPNFKAGMKSITSPSCSPDEVIFSPDVHQALYCHLLSGILFRDQVQYVFAVFAHGLVHAFRTFEQVWEEIVTDIKDGVLSNRITVPSVRTAMSKLLTPNPELAETIRTKCMSLSNWYGLIPALFPNAKYVYGIMTGSMEPYVPKLRHYAGDLPLVSHDYGSSEGWIAANVTPRLSPEEATFAVIPNLGYFEFLPVSETGEGEEKPVGLTQVKIGEEYEVVITNYAGLYRYRLGDVVKVIGFYNNTPQLKFICRRNLILSINIDKNTERDLQLSVESAAKRLSEEKIEVIDFSSYIDVSTDPGHYAIFWEISGETNEDVLQDCCNCLDRAFIDAGYVSSRKCKTIGALELRVVAKGTFRKIQEHFLGLGSSAGQFKMPRCVKPSNAKVLQILCENVVSSYFSTAF
|
CCCCC[C@@H]1[C@H](CCC1=O)CC(=O)O
| 160 | 3.79588 |
CCCCC[C@H]1C(=O)CC[C@@H]1CC(=O)O
| -1.73743 |
AKPANKLVIVTEKILLKKIAKIIDESGAKGYTVMNTGGKGDIEANIKFEILTETREMAEEIADRVAVKYFNDYAGIIYICSAEVLYGHTFCGPEGC
|
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(O)O
| 10.1 | 4.995678 |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
| -0.968264 |
TPIQQLLEHFLRQLQRKDPHGFFAFPVTDAIAPGYSMIIKHPMDFGTMKDKIVANEYKSVTEFKADFKLMCDNAMTYNRPDTVYYKLAKKILHAGFKMMS
|
[NH3+]CC(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)NCC(=O)O)CCCCNC(=O)C)CCCCNC(=O)C
| 64 | 4.19382 |
CC(=O)NCCCC[C@H](NC(=O)C[NH3+])C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(C)=O)C(=O)NCC(=O)O
| -1.482319 |
TPSPVMVLENIEPEIVYAGYDSSKPDTAENLLSTLNRLAGKQMIQVVKWAKVLPGFKNLPLEDQITLIQYSWMSLLSFALSWRSYKHTNSQFLYFAPDLVFNEEKMHQSAMYELCQGMHQISLQFVRLQLTFEEYTIMKVLLLLSTIPKDGLKSQAAFEEMRTNYIKELRKMVTKCPNNSGQSWQRFYQLTKLLDSMHDLVSDLLEFCFYTFRESHALKVEFPAMLVEIISDQLPKVESGNVKPLYFHR
|
O=C1COc2c(N1)cc(cc2)C1=C(C(=O)O[C@H]1C)c1ccc(cc1)F
| 0.12 | 6.920819 |
C[C@@H]1OC(=O)C(c2ccc(F)cc2)=C1c1ccc2c(c1)NC(=O)CO2
| 0.265902 |
MPPITQQATVTAWLPQVDASQITGTISSLESFTNRFYTTTSGAQASDWIASEWQALSASLPNASVKQVSHSGYNQKSVVMTITGSEAPDEWIVIGGHLDSTIGSHTNEQSVAPGADDDASGIAAVTEVIRVLSENNFQPKRSIAFMAYAAEEVGLRGSQDLANQYKSEGKNVVSALQLDMTNYKGSAQDVVFITDYTDSNFTQYLTQLMDEYLPSLTYGFDTCGYACSDHASWHNAGYPAAMPFESKFNDYNPRIHTTQDTLANSDPTGSHAKKFTQLGLAYAIEMGSATG
|
CCCB(O)O
| 10 | 5 |
CCCB(O)O
| -0.965494 |
GNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSESLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
|
CCCCNC(=O)[C@@H](C[C@@H]([C@H](C[C@@H](C(C)C)CNC(=O)c1ccccc1OCCCOC)[NH3+])O)C
| 0.0009 | 9.045757 |
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]([NH3+])C[C@H](CNC(=O)c1ccccc1OCCCOC)C(C)C
| 1.628156 |
RYKPDWESLREHTVPKWFDKAKFGIFIHWGIYSVPGWATPTGELGKVPMDAWFFQNPYAEWYENSLRIKESPTWEYHVKTYGENFEYEKFADLFTAEKWDPQEWADLFKKAGAKYVIPTTKHHDGFCLWGTKYTDFNSVKRGPKRDLVGDLAKAVREAGLRFGVYYSGGLDWRFTTEPIRYPEDLSYIRPNTYEYADYAYKQVMELVDLYLPDVLWNDMGWPEKGKEDLKYLFAYYYNKHPEGSVNDRWGVPHWDFKTAEYHVNYPGDLPGYKWEFTRGIGLSFGYNRNEGPEHMLSVEQLVYTLVDVVSKGGNLLLNVGPKGDGTIPDLQKERLLGLGEWLRKYGDAIYGTSVWERCCAKTEDGTEIRFTRKCNRIFVIFLGIPTGEKIVIEDLNLSAGTVRHFLTGERLSFKNVGKNLEITVPKKLLETDSITLVLEAVE
|
O=C([C@H](c1ccccc1)C1CCCC1)NC[C@H]1[NH2+][C@@H](C)[C@H]([C@H]([C@@H]1O)O)O
| 0.000054 | 10.266001 |
C[C@@H]1[NH2+][C@H](CNC(=O)[C@H](c2ccccc2)C2CCCC2)[C@@H](O)[C@H](O)[C@@H]1O
| 2.410428 |
KLEFMEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDS
|
COC(=O)c1ccc(cc1)[C@](n1nnc2c1cccc2)(Cc1ccc(cc1)C(P(=O)(O)O)(F)F)C/C=C/c1ccccc1
| 0.039 | 7.408936 |
COC(=O)c1ccc([C@@](C/C=C/c2ccccc2)(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)n2nnc3ccccc32)cc1
| 0.578824 |
GSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEN
|
Fc1ccc(c(c1NC(=O)c1cc2c(s1)CCCC2)F)c1c/c(=N\c2nn(c(c2)C)C)/c(=O)n([nH]1)C
| 0.005 | 8.30103 |
Cc1cc(/N=c2\cc(-c3ccc(F)c(NC(=O)c4cc5c(s4)CCCC5)c3F)[nH]n(C)c2=O)nn1C
| 1.150727 |
ERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDSELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPL
|
CC(=O)Nc1cn2c(n1)ccc(c2)c1cc(ccc1C)NC(=O)c1cccc(c1)C(F)(F)F
| 0.22 | 6.657578 |
CC(=O)Nc1cn2cc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)ccc2n1
| 0.097144 |
EMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPQVTVRANIAAITESDKFFIQGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCSVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTQQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI
|
COc1cccc(c1)C[NH2+]C[C@H]([C@@H](NC(=O)c1cc(N2CCCC2=O)c2c(c1)n(CC)cc2)Cc1ccccc1)O
| 0.023 | 7.638272 |
CCn1ccc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[NH2+]Cc3cccc(OC)c3)cc21
| 0.725847 |
NITEEFYQSTCSAVSKGYLSALRTGWYTSVITIELSNIKKVKLIKQELDKYKNAVTELQLLMFLGFLLGVGSAIASGVAVCKVLHLEGEVNKIKSALLSTNKAVVSLSNGVSVLTFKVLDLKNYIDKQLLETVIEFQQKNNRLLEITREFSVNAGVTTPVSTYMLTNSELLSLINDMPITNDQKKLMSNNVQIVRQQSYSIMCIIKEEVLAYVVQLPLYGVIDTPCWKLHTSPLCTTNTKEGSNICLTRTDRGWYCDNAGSVSFFPQAETCKVQSNRVFCDTMNSLTLPSEVNLCNVDIFNPKYDCKIMTSKTDVSSSVITSLGAIVSCYGKTKCTASNKNRGIIKTFSNGCDYVSNKGVDTVSVGNTLYYVNKQEGKSLYVKGEPIINFYDPLVFPSDEFDASISQVNEKINQSLAFI
|
[NH3+]CC[N@@H+]1CC[C@H](CC1)Nc1nc2c(n1Cc1nc(C)ccc1O)CC=C[C@H]2C
| 0.0017 | 8.769551 |
Cc1ccc(O)c(Cn2c(NC3CC[NH+](CC[NH3+])CC3)nc3c2CC=C[C@H]3C)n1
| 1.451086 |
MRRPTPTVYVGRVPIGGAHPIAVQSMTNTPTRDVEATTAQVLELHRAGSEIVRLTVNDEEAAKAVPEIKRRLLAEGAEVPLVGDFHFNGHLLLRKYPKMAEALDKFRINPGTLGRGRHKDEHFAEMIRIAMDLGKPVRIGANWGSLDPALLTELMDRNARRPEPKSAHEVVLEALVESAVRAYEAALEMGLGEDKLVLSAKVSKARDLVWVYRELARRTQAPLHLGLTEAGMGVKGIVASAAALAPLLLEGIGDTIRVSLTPAPGEPRTKEVEVAQEILQALGLRAFAPEVTSCPGCGRTTSTFFQELAEEVSRRLKERLPEWRARYPGVEELKVAVMGCVVNGPGESKHAHIGISLPGAGEEPKAPVYADGKLLTILKGEGIAEEFLRLVEDYVKTRFAP
|
C#CCCO[P@@](=O)(OP(=O)(O)O)O
| 0.58 | 6.236572 |
C#CCCO[P@](=O)(O)OP(=O)(O)O
| -0.172754 |
GEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRKAGVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVLALSRTSAGNVADADLAEWPTSVERIQKHYPEAEVVIPGHGLPGGLDLLQHTANVVTAHKN
|
OC(=O)[C@H](NC(=O)c1nc(Cl)c2c(c1O)cccc2)CC1=CN=C2[C@H]1C=CC=C2
| 0.8 | 6.09691 |
O=C(N[C@H](CC1=CN=C2C=CC=C[C@@H]12)C(=O)O)c1nc(Cl)c2ccccc2c1O
| -0.262288 |
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
|
N=C1S[C@@H]2COC[C@]3(N1)[C@@H]2C[C@H](CC3)NC(=O)c1cccc(c1)Cl
| 2.25 | 5.647818 |
N=C1N[C@]23CC[C@H](NC(=O)c4cccc(Cl)c4)C[C@@H]2[C@@H](COC3)S1
| -0.550192 |
PALTKSQTDRLEVLLNPKDEISLNSGKPFRELESELLSRRKKDLQQIYAEERENYLGKLEREITRFFVDRGFLEIKSPILIPLEYIERMGIDNLSKQIFRVDKNFCLRPMLAPNLANYLRKLDRALPDPIKIFEIGPCYRKESDGKEHLEEFTMLNFCQMGSGCTRENLESIITDFLNHLGIDFKIVGDSCMVFGDTLDVMHGDLELSSAVVGPIPLDREWGIDKPWIGAGFGLERLLKVKHDFKNIKRAARSGSYYNGISTNL
|
O=C(OCc1cccc(c1)[C@@]1(N=N1)C(F)(F)F)NCCCC[C@@H](C(=O)O)[NH3+]
| 1,620 | 2.790485 |
[NH3+][C@@H](CCCCNC(=O)OCc1cccc(C2(C(F)(F)F)N=N2)c1)C(=O)O
| -2.381967 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
|
CC[C@@H](CN(S(=O)(=O)[C@@H]1CC[C@@H](CC1)[C@@H](O)C)C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2[C@H]1CCO2)O)C
| 0.000111 | 9.954677 |
CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)[C@H]1CC[C@@H]([C@H](C)O)CC1
| 2.210845 |
PAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALVRAAKRVPGSVVVVSIFVNPMQFGAGGDLDAYPRTPDDDLAQLRAEGVEIAFTPTTAAMYPDGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPDRVFFGEKDYQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYLDPAQRAAAVALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLELRDIGLGPMPLNGSGRLLVAARLGTTRLLDNIAIEIGT
|
CN(S(=O)(=O)c1cscc1)C
| 1,700 | 2.769551 |
CN(C)S(=O)(=O)c1ccsc1
| -2.395388 |
QESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF
|
Oc1ccc(cc1)C(=O)N[C@@H]1C[NH2+]CCC[C@H]1OC(=O)c1ccc(cc1)C(=O)c1ccccc1O
| 0.0003 | 9.522879 |
O=C(N[C@@H]1C[NH2+]CCC[C@H]1OC(=O)c1ccc(C(=O)c2ccccc2O)cc1)c1ccc(O)cc1
| 1.934028 |
AALNQALEMKRQGKREKAQKLFMHALKMDPDFVDALTEFGIFSEEDKDIIQADYLYTRALTISPYHEKALVNRDRTLPLVEEIDQRYFSIIDSKVKKVMSINSALRRVMEETYYHHIYHTVAIGGNTLTLSEIRHILETRYAVPGKSLEEQNEVIGMHAAMKYINTTLVSRIGSVTISDVLEIHRRVLGYVDPVEAGRFRTTQVLVGHHIPPHPQDVEKQMQEFVQWLNSEEAMNLHPVEFAALAHYKLVYIHPFIDGNGRTSRLLMNLILMQAGYPPITIRKEQRSDYYHVLEAANEGDVRPFIRFIAKCTETTLDTLLFAT
|
O[C@@H]1[C@@H](CO[P@@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
| 0.158 | 6.801343 |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
| 0.189309 |
RGSHMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIDIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSE
|
COc1cc2CC(Cc2cc1OC)NC(=O)c1nc([nH]c(=O)c1O)[C@@H]1CCCN1C(=O)CSc1ccccc1Cl
| 0.8 | 6.09691 |
COc1cc2c(cc1OC)CC(NC(=O)c1nc([C@@H]3CCCN3C(=O)CSc3ccccc3Cl)[nH]c(=O)c1O)C2
| -0.262288 |
SGSSEQELAAIVRDLGCGPYFLGTHDKRFPGFLAGNKLACAIVNTAGRETGGVHWLAFGWNPRSRTCYMFDPFGFSDRRLKQIYSFEYEAMLRRSALALSPDRCLSLEQSTQTVQGPDSAACGLFCCMFLHAFVHWPDRPMDGNPTMNLLTGVPNGMLQSPQVLPTLRRNQEKLYRFLAHHSPYFRSHRAAIEHATAFDKMKQL
|
N=CCNC(=O)CNC(=O)c1ccc(c(c1)C(=O)C(c1cc(Cl)cc(c1)Cl)(C)C)OC
| 0.04 | 7.39794 |
COc1ccc(C(=O)NCC(=O)NCC=N)cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1
| 0.571775 |
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