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
|
|---|---|---|---|---|---|
GEFQRKLYKELVKNYNPDVIPTQRDRPVTVYFSLSLLQIMDVDEKNQVVDVVFWLQMSWTDHYLQWNVSEYPGVKQVSVPISSLWVPDLAAYNAISKPEVLTPQLALVNSSGHVQYLPSIRQRFSCDVSGVDTESGATCKLKFGSWTHHSRELDLQMQEADISGYIPYSRFELVGVTQKRSERFYECCKEPYPDVTFTVTFRKKG
|
Fc1ccc(c(c1)F)NC(=O)N1CCCC1
| 132 | 3.879426 |
O=C(Nc1ccc(F)cc1F)N1CCCC1
| -1.68387 |
GIQGLAKLIADVAPSAIRENDIKSYFGRKVAIDASMSIYQFLITTSHLMGMFYRTIRMMENGIKPVYVFDGKPPQLKSGEVKVTKQHNDECKHLLSLMGIPYLDAPSEAEASCAALVKAGKVYAAATEDMDCLTFGSPVLMRHLTKLPIQEFHLSRILQELGLNQEQFVDLCILLGSDYCESIRGIGPKRAVDLIQKHKSIEEIVRRLDPNKYPVPENWLHKEAHQLFLEPEVLDPESVELKWSEPNEEELIKFMCGEKQFSEERIRSGVKRLSKSRQGSTLE
|
On1c(=O)n(C[C@H]2COc3c(O2)cccc3)c2c(c1=O)scc2
| 0.182 | 6.739929 |
O=c1c2sccc2n(C[C@H]2COc3ccccc3O2)c(=O)n1O
| 0.149938 |
NYTFRCLQMSSFANRSWSRTDSVVWLGDLQTHRWSNDSATISFTKPWSQGKLSNQQWEKLQHMFQVYRVSFTRDIQELVKMMSPKEDYPIEIQLSAGCEMYGNASESFLHVAFQGKYVVRFWGTSWQTVPGAPSWLDLPIKVLNADQGTSATVQMLLNDTCPLFVRGLLEAGKSDLEKQEKPVAWLSSVPSSAHGHRQLVCHVSGFYPKPVWVMWMRGDQEQQGTHRGDFLPNADETWYLQATLDVEAGEEAGLACRVKHSSLGGQDIILYWGSLHHILDAQKMVWNHRHHHH
|
CCCCCCCCCCCCCC[C@H]([C@H]([C@@H](NC(=O)CCCCCCCCC/C=C\C/C=C/CCCCC)CO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O
| 0.064 | 7.19382 |
CCCCC/C=C/C/C=C\CCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
| 0.440918 |
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI
|
CCC[C@@H](C(=O)O)[NH2+]C[C@H]([C@H](Cc1cccs1)NC(=O)[C@H](Cc1cccs1)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](CCC(=O)O)[NH3+])O
| 9.4 | 5.026872 |
CCC[C@H]([NH2+]C[C@@H](O)[C@H](Cc1cccs1)NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)O)[C@@H](C)CC)C(=O)O
| -0.948267 |
TWRRFDVAYHDPDLDRLILAARPLLSESPGRSWFQRHWVRGPHLELWFDHPEPSWERVREVLGTHLRAHPSRTRIDPDRLLPQHRRLALAEQIDEPLLPFYDDNTLHRAVPRSRVHVLGSAAAEDLFHDFHAAASTAAFDQLDAVVAGESRLGLAFELMIAAAHAHAEGGITGGFVSFRSHAEAFLAGAAGLRERWEAEYRTRAEALRAQVAAVVTGTPRGRAWTGLLDGFAGRGDELIASGALTPDTEFHRALRANRTWHDEVLRSPSFRRYRLLLNLTYLQMSRLGVTAVQRSLLCHFAASAVEEEYGVSAIEIAVG
|
[NH3+]Cc1scc(n1)c1scc(n1)c1nc(ccc1c1scc(n1)C(=O)O)c1scc(n1)C(=O)O
| 21 | 4.677781 |
[NH3+]Cc1nc(-c2nc(-c3nc(-c4nc(C(=O)O)cs4)ccc3-c3nc(C(=O)O)cs3)cs2)cs1
| -1.172062 |
KYRVRKNVLHLTDTEKRDFVRTVLILKEKGIYDRYIAWHGAAGKFHTPPGSDRNAAHMSSAFLPWHREYLLRFERDLQSINPEVTLPYWEWETDAQMQDPSQSQIWSADFMGGNGNPIKDFIVDTGPFAAGRWTTIDEQGNPSGGLKRNFGATKEAPTLPTRDDVLNALKITQYDTPPWDMTSQNSFRNQLEGFINGPQLHNRVHRWVGGQMGVVPTAPNDPVFFLHHANVDRIWAVWQIIHRNQNYQPMKNGPFGQNFRDPMYPWNTTPEDVMNHRKLGYVYDIEL
|
CC(=O)N1CCC(CC1)Cc1ccc(cc1)F
| 25.110001 | 4.600153 |
CC(=O)N1CCC(Cc2ccc(F)cc2)CC1
| -1.221827 |
GSHMHESKEWYHASLTRAQAEHMLMRVPRDGAFLVRKRNEPNSYAISFRAEGKIKHCRVQQEGQTVMLGNSEFDSLVDLISYYEKHPLYRKMKLRYPINEE
|
OC[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)O)CCC(=O)O)CC(=O)O)C(C)C)Cc1ccc(cc1)OP(=O)(O)O)C(C)C)NC(=O)[C@H](CO)[NH3+]
| 3.21 | 5.493495 |
CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])CO)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](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C
| -0.649125 |
MSRSKVFFDITIGGKASGRIVMELYDDVVPKTAGNFRALCTGENGIGKSGKPLHFKGSKFHRIIPNFMIQGGDFTRGNGTGGESIYGEKFPDENFKEKHTGPGVLSMANAGPNTNGSQFFLCTVKTEWLDGKHVVFGRVVEGLDVVKAVESNGSQSGKPVKDCMIADCGQLK
|
[NH3+]CC(=O)N1CCC[C@H]1C(=O)O
| 49,000 | 1.309804 |
[NH3+]CC(=O)N1CCC[C@H]1C(=O)O
| -3.331201 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
|
OC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H]3N(C(=O)[C@H]4N(C(=O)[C@@H](NC1=O)[C@H](CC)C)CCC4)CCC3)[C@H](CC)C)C(=O)N[C@@H](CC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1[C@H](C(=O)N[C@H](C(=O)N2)[C@H](O)C)O1)CC(=O)N)[C@H](O)C
| 0.0007 | 9.154902 |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N1O[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N2
| 1.698126 |
GQLALFSVSDKTGLVEFARNLTALGLNLVASGGTAKALRDAGLAVRDVSELTGFPEMLGGRVKTLHPAVHAGILARNIPEDNADMARLDFNLIRVVACNLYPFVKTVASPGVTVEEAVEQIDIGGVTLLRAAAKNHARVTVVCEPEDYVVVSTEMQSSESKDTSLETRRQLALKAFTHTAQYDEAISDYFRKQYSKGVSQMPLRYGMNPHQTPAQLYTLQPKLPITVLNGAPGFINLCDALNAWQLVKELKEALGIPAAASFKHVSPAGAAVGIPLSEDEAKVCMVYDLYKTLTPISAAYARARGADRMSSFGDFVALSDVCDVPTAKIISREVSDGIIAPGYEEEALTILSKKKNGNYCVLQMDQSYKPDENEVRTLFGLHLSQKRNNGVVDKSLFSNVVTKNKDLPESALRDLIVATIAVKYTQSNSVCYAKNGQVIGIGAGQQSRIHCTRLAGDKANYWWLRHHPQVLSMKFKTGVKRAEISNAIDQYVTGTIGEDEDLIKWKALFEEVPELLTEAEKKEWVEKLTEVSISSDAFFPFRDNVDRAKRSGVAYIAAPSGSAADKVVIEACDELGIILAHTNLRLFHH
|
NC(=O)c1ccc(cc1)S(=O)(=O)Nc1ccc2c(c1)c(=O)[nH]c(n2)N
| 0.006 | 8.221848 |
NC(=O)c1ccc(S(=O)(=O)Nc2ccc3nc(N)[nH]c(=O)c3c2)cc1
| 1.099965 |
KLKLSDWFNPFKRPEVVTMTKWKAPVVWEGTYNRAVLDNYYAKQKITVGLTVFAVGRYIEHYLEEFLTSANKHFMVGHPVIFYIMVDDVSRMPLIELGPLRSFKVFKIKPEKRWQDISMMRMKTIGEHIVAHIQHEVDFLFCMDVDQVFQDKFGVETLGESVAQLQAWWYKADPNDFTYERRKESAAYIPFGEGDFYYHAAIFGGTPTQVLNITQECFKGILKDKKNDIEAQWHDESHLNKYFLLNKPTKILSPEYCWDYHIGLPADIKLVKMSWQTKEYNVVRNNV
|
O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
| 258 | 3.58838 |
O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
| -1.870453 |
DHINLKVAGQDGSVVQFKIKRHTPLSKLMKAYCERQGLSMRQIRFRFDGQPINETDTPAQLEMEDEDTIDVFQQQTG
|
SC[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)CCC(=O)O)COP(=O)(O)O)CC(=O)O)COP(=O)(O)O)[C@H](CC)C)C(C)C)[C@H](CC)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](CC(=O)O)[NH3+])C
| 53.5 | 4.271646 |
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CC(=O)O)[C@@H](C)O)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
| -1.432426 |
APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIIIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ
|
OC(=O)c1ccc(c(c1)O)N
| 19,000 | 1.721246 |
Nc1ccc(C(=O)O)cc1O
| -3.067434 |
KLKLSDWFNPFKRPEVVTMTKWKAPVVWEGTYNRAVLDNYYAKQKITVGLTVFAVGRYIEHYLEEFLTSANKHFMVGHPVIFYIMVDDVSRMPLIELGPLRSFKVFKIKPEKRWQDISMMRMKTIGEHIVAHIQHEVDFLFCMDVDQVFQDKFGVETLGESVAQLQAWWYKADPNDFTYERRKESAAYIPFGEGDFYYHAAIFGGTPTQVLNITQECFKGILKDKKNDIEAQWHDESHLNKYFLLNKPTKILSPEYCWDYHIGLPADIKLVKMSWQTK
|
OC[C@H]1O[C@H](O[P@@](=O)(O[P@@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)O)O)[C@@H]([C@H]([C@H]1O)O)F
| 245 | 3.610834 |
O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3F)[C@@H](O)[C@H]2O)c(=O)[nH]1
| -1.856059 |
ASSGYRSVVYFVNWAIYGRNHNPQDLPVERLTHVLYAFANVRPETGEVYMTDSWADIEKHYPGDSWSDTGNNVYGCIKQLYLLKKQNRNLKVLLSIGGWTYSPNFAPAASTDAGRKNFAKTAVKLLQDLGFDGLDIDWEYPENDQQANDFVLLLKEVRTALDSYSAANAGGQHFLLTVASPAGPDKIKVLHLKDMDQQLDFWNLMAYDYAGSFSSLSGHQANVYNDTSNPLSTPFNTQTALDLYRAGGVPANKIVLGMPLYGRSFANTDGPGKPYNGVGQGSWENGVWDYKALPQAGATEHVLPDIMASYSYDATNKFLISYDNPQVANLKSGYIKSLGLGGAMWWDSSSDKTGSDSLITTVVNALGGTGVFEQSQNELDYPVSQYDNLRNGMQT
|
CNC(=O)NC(=N)NCCC[C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)Cc1ccccc1)C)NC(=O)C
| 5.1 | 5.29243 |
CNC(=O)NC(=N)NCCC[C@H](NC(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O
| -0.778023 |
TLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
|
O=C(c1cccc(c1)CN1C(=N)N[C@](CC1=O)(C)C(C)C)NCc1ccccc1
| 0.056 | 7.251812 |
CC(C)[C@]1(C)CC(=O)N(Cc2cccc(C(=O)NCc3ccccc3)c2)C(=N)N1
| 0.478095 |
ERRRRNKMTAYITELSDMVPTCSALARKPDKLTILRMAVSHMKSLTDQELKHLILEAADGFLFIVSCETGRVVYVSDSVTPVLNQPQSEWFGSTLYDQVHPDDVDKLREQLSTSRRSFICRMRCPHFVVVHCTGYIKAFCLVAIGRLQVPTEFISRHNIEGIFTFVDHRCVATVGYQPQELLGKNIVEFCHPEDQQLLRDSFQQVVKLKGQVLSVMFRFRSKTREWLWMRTSSFTFQNPYSDEIEYIICTNTNV
|
Nc1ccc2c(c1)nc1c(c2)ccc(c1)N
| 0.031 | 7.508638 |
Nc1ccc2cc3ccc(N)cc3nc2c1
| 0.642741 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKITAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
|
O=C(C1=NN=C[C@@H]1NC(=O)c1c(F)cccc1F)N[C@H]1CCC[NH2+]C1
| 0.044 | 7.356547 |
O=C(N[C@H]1CCC[NH2+]C1)C1=NN=C[C@@H]1NC(=O)c1c(F)cccc1F
| 0.545239 |
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITYVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLSEQGLLDKLKNKWWYDKGECGS
|
CCN1CNS(=O)(=O)c2c1cccn2
| 9.8 | 5.008774 |
CCN1CNS(=O)(=O)c2ncccc21
| -0.959869 |
GSNRPNRLIVDEAINEDNSVVSLSQPKMDELQLFRGDTVLLKGKKRREAVCIVLSDDTCSDEKIRMNRVVRNNLRVRLGDVISIQPCPDVKYGKRIHVLPIDDTVEGITGNLFEVYLKPYFLEAYRPIRKGDIFLVRGGMRAVEFKVVETDPSPYCIVAPDTVIHCEGEPIKRA
|
OC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CCCNC(=N)N)CC(=O)N)CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)[NH3+])CCCNC(=N)N)C
| 221 | 3.655608 |
CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)O
| -1.827355 |
SPAIPVIITAVYSVVFVVGLVGNSLVMFVIIRYTKMKTATNIYIFNLALADALVTTTMPFQSTVYLMNSWPFGDVLCKIVLSIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPLKAKIINICIWLLSSSVGISAIVLGGTKVREDVDVIECSLQFPDDDYSWWDLFMKICVFIFAFVIPVLIIIVCYTLMILRLKSVRLLSGNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYREKDRNLRRITRLVLVVVAVFVVCWTPIHIFILVEALGSAALSSYYFCIALGYTNSSLNPILYAFLDENFKRCFRDFCFP
|
Oc1ccc2c(c1)C[NH2+][C@H](C2)C(=O)N[C@@H](C(C)C)C[N@@H+]1CC[C@@]([C@H](C1)C)(C)c1cccc(c1)O
| 0.00032 | 9.49485 |
CC(C)[C@@H](C[N@@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2C[NH2+]1
| 1.91606 |
DCHLSDMLQQLHSVNASKPSERVRQEEAEDPACIPIFWVSKWVDYSDKYGLGYQLCDNSVGVLFNDSTRLILYNDGDSLQYIERDGTESYLTVSSHPNSLMKKITLLKYFRNYMSEHLLKAGANITPREGDELARLPYLRTWFRTRSAIILHLSNGSVQINFFQDHTKLILCPLMAAVTYIDEKRDFRTYRLSLLEEYGCCKELASRLRYARTMVDKLLSS
|
OC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CCCC[NH3+])[C@H](OP(=O)(O)O)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)C)CO
| 0.25 | 6.60206 |
C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C(=O)O)[C@@H](C)OP(=O)(O)O
| 0.061553 |
DVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWYQSTIP
|
OCCN(C(=O)C[C@@H]1ON=C(C1)c1ccc(c(c1)OC1CCCC1)OC)CCO
| 17 | 4.769551 |
COc1ccc(C2=NO[C@@H](CC(=O)N(CCO)CCO)C2)cc1OC1CCCC1
| -1.11323 |
KRQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHAPSSRRTTLCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSK
|
O=c1[nH]c2ncccc2c2c1cccc2
| 5.54 | 5.25649 |
O=c1[nH]c2ncccc2c2ccccc12
| -0.801063 |
EMQLTPFLILLRKTLEQLQEKDTGNIFSEPVPLSEVPDYLDHIKKPMDFFTMKQNLEAYRYLNFDDFEEDFNLIVSNCLKYNAKDTIFYRAAVRLREQGGAVLRQARRQAEKM
|
CCn1c2ccc(cc2[nH]c(=O)c1=O)C(=O)N[C@@H](c1nccn1C)c1cccc(c1)F
| 50 | 4.30103 |
CCn1c(=O)c(=O)[nH]c2cc(C(=O)N[C@H](c3cccc(F)c3)c3nccn3C)ccc21
| -1.413589 |
TTVRDACARTLENTARTLHLGASGTEFVAAFRAMTDHWGAARPHDLPLSDVSPDGSPVEYAVDLGGLAPALQFAMEPLTAGVPARDPLAARAIMPLLAGRYGADATRWSALADRLLPDDAHGPHVSMYGAEVRAGAPIRFKAWFYLNVTGPDGAFNLLYSALERMGTTHLWPVVQAHVHRAGEDVPFLLSLDLSDDPAARVKVYFRHFAADVEEVAAVLKAYPGFEPGEVRAFCKVMMGGRRRFSDQPAVTCVSLLDAQTFDRTAATLYVPLWTYAEHDGEVRQRVHRTLAAWPEALYRYDSVLAGIAHRGLDAGTGIHNYISWQPGRTRPRMKVYLSPEMHDVTPPPLGVSQ
|
OC(=O)[C@H](CC1=CN=C2[C@@H]1C=CC=C2)[NH3+]
| 4.4 | 5.356547 |
[NH3+][C@@H](CC1=CN=C2C=CC=C[C@H]12)C(=O)O
| -0.736919 |
AEAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKP
|
OC[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@H](O)C)CC(=O)N)CCC(=O)N)Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)[NH3+]
| 125 | 3.90309 |
C[C@@H](O)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)O
| -1.6687 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHSFQVTFDDSQDKAVLKGGPLDGTYRLLQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDVGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTEGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLAECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
|
O=C(Cn1cnc2c1ncnc2N)NCCc1ccc(cc1)S(=O)(=O)N
| 0.0114 | 7.943095 |
Nc1ncnc2c1ncn2CC(=O)NCCc1ccc(S(N)(=O)=O)cc1
| 0.921262 |
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDMLNPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDIQTAQAAGTDTTITLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQCSGVTFQ
|
O=C[C@H](CC1=NC=NC1)[NH2+]C[C@@H]1C[C@H]2CCCC[C@@H]2CN1C(=O)c1ccc(cc1)Br
| 63 | 4.200659 |
O=C[C@H](CC1=NC=NC1)[NH2+]C[C@@H]1C[C@H]2CCCC[C@@H]2CN1C(=O)c1ccc(Br)cc1
| -1.477934 |
TRDQNGTWEMESNENFEGYMKALDIDFATRKIAVRLTQTKVIDQDGDNFKDKTTSTFRNYDVDFTVGVEFDEYTKSLDNRHVKALVTWEGDVLVCVQKGEKENRGWKKWIEGDKLYLELTCGDQVCRQVFKKK
|
C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C
| 0.367 | 6.435334 |
C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
| -0.045332 |
IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWRNLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPVVLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNVPRLMTQDCLQQSRKVGDSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP
|
NC(=N)C1=CC=C2C(=NC(=N2)c2[nH]nc(c2O)c2ccccc2)C1
| 1.8 | 5.744728 |
N=C(N)C1=CC=C2N=C(c3[nH]nc(-c4ccccc4)c3O)N=C2C1
| -0.488065 |
GEPREEAGALGPAWDESQLRSYSFPTRPIPRLSQSDPRAEELIENEEPVVLTDTNLVYPALKWDLEYLQENIGNGDFSVYSASTHKFLYYDEKKMANFQNFKPRSNREEMKFHEFVEKLQDIQQRGGEERLYLQQTLNDTVGRKIVMDFLGFNWNWINKQQGKRGWGQLTSNLLLIGMEGNVTPAHYDEQQNFFAQIKGYKRCILFPPDQFECLYPYPVHHPCDRQSQVDFDNPDYERFPNFQNVVGYETVVGPGDVLYIPMYWWHHIESLLNGGITITVNFWYKGAPTPKRIEYPLKAHQKVAIMRNIEKMLGEALGNPQEVGPLLNTMIKGRYN
|
OC(=O)[C@@H](Cc1ccccc1)NC(=O)C(=O)O
| 83 | 4.080922 |
O=C(O)C(=O)N[C@H](Cc1ccccc1)C(=O)O
| -1.554695 |
ESVEESGGRLVTPGTPLTLTCTVSGFSLSSYPMNWVRQAPGKGLEWIGGIGTSGNIWYASWAKGRFIISRASSTTVDLKVTSPTTEDTATYFCARGLYNDYTVWGPGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPK
|
CC(C[C@@H](C(=O)N[C@H](C(=O)NCC(=O)O)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CC=CN1C(=O)[C@@H](NC(=O)[C@@H]1CCC[NH2+]1)C)CCC(=O)O)C
| 0.0155 | 7.809668 |
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CC=CN1C(=O)[C@H](C)NC(=O)[C@@H]1CCC[NH2+]1)C(=O)NCC(=O)O
| 0.835725 |
HMAMASKEMFEDTVEERVINEEYKIWKKNTPFLYDLVMTHALQWPSLTVQWLPEVTKPEGKDYALHWLVLGTHTSDEQNHLVVARVHIPNDDVTGKIECEIKINHEGEVNRARYMPQNPHIIATKTPSSDVLVFDYTKHPAKPDPSGECNPDLRLRGHQKEGYGLSWNSNLSGHLLSASDDHTVCLWDINAGPKEGKIVDAKAIFTGHSAVVEDVAWHLLHESLFGSVADDQKLMIWDTRSNTTSKPSHLVDAHTAEVNCLSFNPYSEFILATGSADKTVALWDLRNLKLKLHTFESHKDEIFQVHWSPHNETILASSGTDRRLNVWDLSKIGEEQSAEDAEDGPPELLFIHGGHTAKISDFSWNPNEPWVICSVSEDNIMQIWQMAENIYND
|
[NH3+]CCCC[C@@H](C(=O)N1CCC[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)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)CCCNC(=N)N)CCCNC(=N)N)C)CC(C)C)CCCNC(=N)N)CCCNC(=N)N)[C@H](CC)C)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H]([C@H](CC)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)[NH3+])CC(=O)N)CCC(=O)N
| 0.9 | 6.045757 |
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([NH3+])CC(=O)O)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)[C@@H](C)CC)[C@@H](C)O
| -0.295081 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAISTVLVGPTPVNIIGRNLLTQIGATLNF
|
O[C@H](C[N@@H+]1CC[N@H+](C[C@H]1C(=O)NC(C)(C)C)Cc1cccnc1)C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1
| 0.00055 | 9.259637 |
CC(C)(C)NC(=O)[C@@H]1C[N@H+](Cc2cccnc2)CC[N@H+]1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
| 1.76527 |
QETVQRILLEPYKYLLQLPGKQVRTKLSQAFNHWLKVPEDKLQIIIEVTEMLHNASLLIDDIEDNSKLRRGFPVAHSIYGIPSVINSANYVYFLGLEKVLTLDHQDAVKLFTRQLLELHQGQGLDIYWRDNYTCPTEEEYKAMVLQKTGGLFGLAVGLMQLFSDYKEDLKPLLNTLGLFFQIRDDYANLHSENKSFCEDLTEGKFSFPTIHAIWSRPESTQVQNILRQRTENIDIKKYCVHYLEDVGSFEYTRNTLKELEAKAYKQIDARGGNPELVALVKHLSKMFK
|
CCCCC[N@@H+](CCC(P(=O)(O)O)(P(=O)(O)O)O)C
| 1.74 | 5.759451 |
CCCCC[N@H+](C)CCC(O)(P(=O)(O)O)P(=O)(O)O
| -0.478626 |
PLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLH
|
F[C@H]1C[NH2+]CC[C@@H]1CNc1ccn2c(n1)c(cn2)C(=O)NC1=C2C=C(C=N[C@@H]2N=C1)c1ccccc1F
| 0.000003 | 11.522879 |
O=C(NC1=C2C=C(c3ccccc3F)C=N[C@@H]2N=C1)c1cnn2ccc(NC[C@H]3CC[NH2+]C[C@@H]3F)nc12
| 3.216186 |
ASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV
|
CNc1nc(N)nc(c1)c1cccc(c1Cl)Cl
| 0.0008 | 9.09691 |
CNc1cc(-c2cccc(Cl)c2Cl)nc(N)n1
| 1.660949 |
SQPIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAKALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVFNEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDGLKNQKFFDELRMNYIKELDRIIACKKNPTSCSRRFYQLTKLLDSVQPIARELHQFTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHT
|
CC(C[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)CC(=O)O)CC(=O)O)CCCNC(=N)N)CC(=O)O)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N)[NH3+])C)CC(C)C)CC(C)C)CCCNC(=N)N)Cc1ccc(cc1)O)C
| 13.6 | 4.866461 |
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
| -1.051103 |
GPLGSMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDFHFIDERGESIIVESGDPNALLKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSE
|
Fc1ccc(cc1)c1ccc2c(c1)nc(c(c2)O)O
| 0.5 | 6.30103 |
Oc1cc2ccc(-c3ccc(F)cc3)cc2nc1O
| -0.131431 |
NNFYSVEIGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAILERNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIIGLLNVFTPQKSLEEFQDVYIVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSFMMEPEVVTRYYRAPEVILGMGYKENVDLWSVGCIMGEMVCHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRTYVENRPKYAGYSFEKLFPDVLFPADSEHNKLKASQARDLLSKMLVIDASKRISVDEALQHPYINVWYDPSEAEAPPPKIPDKQLDEREHTIEEWKELIYKEVMDLEH
|
CCOc1nc(NC(=O)Cc2cc(OC)c(cc2OC)Br)cc(c1C#N)N
| 0.077 | 7.113509 |
CCOc1nc(NC(=O)Cc2cc(OC)c(Br)cc2OC)cc(N)c1C#N
| 0.389432 |
SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQ
|
O=C1Cc2c(N1Cc1ccc3c(c1C(=O)O)OCO3)cccc2
| 295 | 3.530178 |
O=C(O)c1c(CN2C(=O)Cc3ccccc32)ccc2c1OCO2
| -1.907766 |
DDDQVAFSFILDNIVTQKMMAVPDSWPFHHPVNKKFVPDYYKVIVNPMDLETIRKNISKHKYQSRESFLDDVNLILANSVKYNGPESQYTKTAQEIVNVCYQTLTEYDEHLTQLEKDICTAKEAALEEAE
|
C/C=C/C(=O)NCCCC[C@@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)O)CC(C)C)CCCCNC(=O)/C=C/C)NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)[NH3+])CCCNC(=N)N
| 110 | 3.958607 |
C/C=C/C(=O)NCCCC[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CCCCNC(=O)/C=C/C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H]([NH3+])CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O
| -1.633109 |
PVIPLDPARRPVIKAQVDTQTSHPKTIEALLDTGADMTVIPIALFSSNTPLKNTSVLGAGGQTQDHFKLTSLPVLIRLPFRTTPIVLTSCLVDTKNNWAIIGRDALQQCQGVLYLP
|
O=N(=O)c1ccc(cc1)S(=O)(=O)N([C@H]1C[NH2+]C[C@@H]1N(S(=O)(=O)c1ccc(cc1)N(=O)=O)Cc1ccccc1)Cc1ccccc1
| 7.9 | 5.102373 |
O=[N+]([O-])c1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2C[NH2+]C[C@@H]2N(Cc2ccccc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
| -0.899865 |
EVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAG
|
OC(=O)c1c(nn(c1C(=O)O)c1ccccc1)c1ccccc1
| 150 | 3.823909 |
O=C(O)c1c(-c2ccccc2)nn(-c2ccccc2)c1C(=O)O
| -1.719461 |
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
|
OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)n2nnc(c2)c2cccc(c2)F)O)[C@@H]([C@H]([C@H]1O)n1nnc(c1)c1cccc(c1)F)O
| 0.068 | 7.167491 |
OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
| 0.424039 |
GEFVVEKVLDRRVVKGKVEYLLKWKGGSDEDNTWEPEENLDCPDLIAEFLQSQK
|
[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)O)CO)CCCC[NH2+]Cc1ccccc1)CCCNC(=N)N)C)[C@H](O)C)CCC(=O)N)NC(=O)[C@@H]([NH3+])C
| 5.1 | 5.29243 |
C[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[NH2+]Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
| -0.778023 |
GPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVKDQ
|
OC(=O)CCSc1ncnc2c1c(cs2)c1ccc(cc1)C
| 0.04 | 7.39794 |
Cc1ccc(-c2csc3ncnc(SCCC(=O)O)c23)cc1
| 0.571775 |
NLIKQLQERGLVAQVTDEEALAERLAQGPIALYCGFDPTADSLHLGHLVPLLCLKRFQQAGHKPVALVGGATGLIGDPSFKAAERKLNTEETVQEWVDKIRKQVAPFLDFDCGENSAIAANNYDWFGNMNVLTFLRDIGKHFSVNQMINKEAVKQRLNREDQGISFTEFSYNLLQGYDFACLNKQYGVVLQIGGSDQWGNITSGIDLTRRLHQNQVFGLTVPLITKADGTKFGKAVWLDPKKTSPYKFYQFWINTADADVYRFLKFFTFMSIEEINALEEEDKNRAQYVLAEQVTRLVHGEEGLQAAKRITECLFSGSLSALSEADFEQLAQDGVPMVEMEKGADLMQALVDSELQPSRGQARKTIASNAITINGEKQSDPEYFFKEEERLFGRFTLLRRGKKNYCLICWK
|
O=C([C@H](Cc1ccc(cc1)O)[NH3+])NS(=O)(=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)n(c1=O)C
| 0.149 | 6.826814 |
Cn1c(=O)ccn([C@@H]2O[C@H](COS(=O)(=O)NC(=O)[C@@H]([NH3+])Cc3ccc(O)cc3)[C@@H](O)[C@H]2O)c1=O
| 0.205638 |
SQCSSTLVKHIKAPLHLVWSIVRRFDEPQKYKPFISRCVVQGKKLEVGSVREVDLKSGLPATKSTEVLEILDDNEHILGIRIVGGDHRLKNYSSTISLHSETIDGKTGTLAIESFVVDVPEGNTKEETCFFVEALIQCNLNSLADVTERLQAESM
|
N#Cc1ccc(cc1C1CC1)CC(=O)NC1(CCCCC1)C(=O)O
| 0.018 | 7.744728 |
N#Cc1ccc(CC(=O)NC2(C(=O)O)CCCCC2)cc1C1CC1
| 0.794093 |
IIDGYKCKEGSHPWQVALLKGNQLHCGGVLVDKYWVLTAAHCKMGQYQVQLGSDKIGDQSAQKIKATKSFRHPGYSTKTHVNDIMLVRLDEPVKMSSKVEAVQLPEHCEPPGTSCTVSGWGTTTSPDVTFPSDLMCSDVKLISSRECKKVYKDLLGKTMLCAGIPDSKTNTCNGDSGGPLVCNDTLQGLVSWGTYPCGQPNDPGVYTQVCKYKRWVMETMKTHR
|
O=C(CN1C/C(=N/N(C)C)/NC[C@H](C1=O)Cc1c(Cl)cccc1Cl)Nc1cccc(c1)c1cnn(c1)C
| 1.2 | 5.920819 |
CN(C)/N=C1/CN(CC(=O)Nc2cccc(-c3cnn(C)c3)c2)C(=O)[C@H](Cc2c(Cl)cccc2Cl)CN1
| -0.375176 |
QILPIRFQEHLQLQNLGINPANIGFSTLTMESDKFICIREKVGEQAQVVIIDMNDPSNPIRRPISADSAIMNPASKVIALKAGKTLQIFNIEMKSKMKAHTMTDDVTFWKWISLNTVALVTDNAVYHWSMEGESQPVKMFDRHSSLAGCQIINYRTDAKQKWLLLTGISAQQNRVVGAMQLYSVDRKVSQPIEGHAASFAQFKMEGNAEESTLFCFAVRGQAGGKLHIIEVGTPPTGNQPFPKKAVDVFFPPEAQNDFPVAMQISEKHDVVFLITKYGYIHLYDLETGTCIYMNRISGETIFVTAPHEATAGIIGVNRKGQVLSVCVEEENIIPYITNVLQNPDLALRMAVRNNLAGAEELFARKFNALFAQGNYSEAAKVAANAPKGILRTPDTIRRFQSVPAQPGQTSPLLQYFGILLDQGQLNKYESLELCRPVLQQGRKQLLEKWLKEDKLECSEELGDLVKSVDPTLALSVYLRANVPNKVIQCFAETGQVQKIVLYAKKVGYTPDWIFLLRNVMRISPDQGQQFAQMLVQDEEPLADITQIVDVFMEYNLIQQCTAFLLDALKNNR
|
[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)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CC(C)C)CC(=O)O)Cc1ccccc1)CCCC[NH3+])CC(C)C)Cc1ccc(cc1)O)CC(C)C)COP(=O)(O)O)CCC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)C)CO)C)CC(C)C)CCCNC(=N)N
| 47 | 4.327902 |
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](COP(=O)(O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](C)[NH3+])C(=O)O
| -1.396362 |
SYYHHHHHHDYPSSGELWGIHLMPPRILVECLLPNGMIVTLECLREATLITIKHELFKEARKYPLHQLLQDESSYIFVSVTQEAEREEFFDETRRLCDLRLFQPFLKVIEPVGNREEKILNREIGFAIGMPVCEFDMVKDPEVQDFRRNILNVCKEAVDLRDLNSPHSRAMYVYPPNVESSPELPKHIYNKLDKGQIIVVIWVIVSPNNDKQKYTLKINHDCVPEQVIAEAIRKKTRSMLLSSEQLKLCVLEYQGKYILKVCGCDEYFLEKYPLSQYKYIRSCIMLGRMPNLMLMAKESLYSQLPMDCFTMPSYSRETSTKSLWVINSALRIKILCATYVNVNIRDIDKIYVRTGIYHGGEPLCDNVNTQRVPCSNPRWNEWLNYDIYIPDLPRAARLCLSICSVKGRKPLAWGNINLFDYTDTLVSGKMALNLWPVPHGLEDLLNPIGVTGSNPNKETPCLELEFDWFSSVVKFPDMSVIEEHANWSVSREAGFSYSHAGLSNRRENDKEQLKAISTRDPLSEITEQEKDFLWSHRHYCVTIPEILPKLLLSVKWNSRDEVAQMYCLVKDWPPIKPEQAMELLDCNYPDPMVRGFAVRCLEKYLTDDKLSQYLIQLVQVLKYEQYLDNLLVRFLLKKALTNQRIGHFFFWHLKSEMHNKTVSQRFGLLLESYCRACGMYLKHLNRQVEAMEKLINLTDILKQEKKDETQKVQMKFLVEQMRRPDFMDALQGFLSPLNPAHQLGNLRLEECRIMSSAKRPLWLNWENPDIMSELLFQNNEIIFKNGDDLRQDMLTLQIIRIMENIWQNQGLDLRMLPYGCLSIGDCVGLIEVVRNSHTIMQIQCKGGLKGALQFNSHTLHQWLKDKNKGEIYDAAIDLFTRSCAGYCVATFILGIGDRHNSNIMVKDDGQLFHIDFGHFLDHPFVLTQDFLIVISKGAQECTKTREFERFQEMCYKAYLAIRQHANLFINLFSMMLGSGMPELQSFDDIAYIRKTLALDKTEQEALEYFMKQMNDARHGGWTTKMDWIFHTI
|
COC[C@H]1OC(=O)C(=C)C2=C(O)C(=O)[C@@H]3[C@@H]([C@@]12C)[C@H](OC(=O)C)C[C@]1([C@H]3CCC1=O)C
| 0.0119 | 7.924453 |
C=C1C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)[C@H]1[C@@H]3CCC(=O)[C@@]3(C)C[C@@H](OC(C)=O)[C@@H]12
| 0.909311 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRTEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
|
CCCNc1nc(c(s1)[C@@H](c1cccc(c1)N(=O)=O)O)N
| 2.9 | 5.537602 |
CCCNc1nc(N)c([C@H](O)c2cccc([N+](=O)[O-])c2)s1
| -0.620849 |
KSKAELQSEERKRIDELIESGKEEGMKIDLIDGKGRGVIATKQFSRGDFVVEYHGDLIEITDAKKREALYAQDPSTGCYMYYFQYLSKTYCVDATRETNRLGRLINHSKCGNCQTKLHDIDGVPHLILIASRDIAAGEELLYDYGDRSKASIEAHPWLKH
|
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)CC(C)C)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCCNC(=N)N)CC1=NC=NC1)CCCNC(=N)N
| 33 | 4.481486 |
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)[NH3+])C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
| -1.297902 |
TGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
|
CCCc1cc(=O)[nH]c(=N)[nH]1
| 2,000 | 2.69897 |
CCCc1cc(=O)[nH]c(=N)[nH]1
| -2.440636 |
FRTFPGIPKWRKTHLTYRIVNYTPDLPKDAVDSAVEKALKVWEEVTPLTFSRLYEGEADIMISFAVREHGDFYPFDGPGNVLAHAYAPGPGINGDAHFDDDEQWTKDTTGTNLFLVAAHEIGHSLGLFHSANTEALMYPLYHSLTDLTRFRLSQDDINGIQSLYGPPPDSPET
|
ONC(=O)[C@H](N(S(=O)(=O)c1ccc(cc1)OC)Cc1cccnc1)C(C)C
| 0.013 | 7.886056 |
COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@@H](C(=O)NO)C(C)C)cc1
| 0.884696 |
DDLYRQSLEIISRYLREQATGSAAGRRALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVE
|
CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)CCC(=O)N)C)CC(=O)N)CC(C)C)CC(=O)O)CC(=O)O)C)NC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H]([C@H](CC)C)NC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCC(=O)O)CCC(=O)O)C)CCC(=O)N)CC(C)C)CCCNC(=N)N)CCCNC(=N)N
| 0.67 | 6.173925 |
CC[C@H](C)[C@H](NC(=O)C[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)[NH3+])C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)CC(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
| -0.212915 |
EMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGD
|
COC(=O)c1c(OCCCCNC(=O)[C@H](Cc2ccc(cc2)N(c2ccccc2C(=O)O)C(=O)C(=O)O)NC(=O)O)cccc1O
| 0.12 | 6.920819 |
COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)NC(=O)O
| 0.265902 |
LEYDYEYDENGDRVVLGKGTYGIVYAGRDLSNQVRIAIKEIPERDSPLHEEIALHKHLKHKNIVQYLGSFSENGFIKIFMEQVPGGSLSALLRSKWGPLKDNEQTIGFYTKQILEGLKYLHDNQIVHRDIKGDNVLINTYSGVLKISDFGTSKRLFTGTLQYMAPEIIDYGKAADIWSLGCTIIEMATGKPPFYEEPQAAMFKVGMFKVHPEIPESMSAEAKAFILKCFEPDPDKRACANDLLVDEFLK
|
O=C(c1csc(n1)c1nncn1C(C)C)Nc1ccccn1
| 0.4 | 6.39794 |
CC(C)n1cnnc1-c1nc(C(=O)Nc2ccccn2)cs1
| -0.069304 |
NVIKMKSSDFLESAEGKVSLAFHRTQGLMIMKTVYKGPNCIEHNEALLEEAKMMNRLRHSRVVKLLGVIIEEGKYSLVMEYMEKGNLMHVLKAEMSTPLSVKGRIILEIIEGMAYLHGKGVIHKDLKPENILVDNDFHIKIADLGLASFKMWSKLNTLYYMAPEHLNDVNAKPTEKSDVYSFAVVLWAIFANKEPYENAIAEQQLIMAIKSGNRPDVDDITEYCPREIISLMKLCWEANPEARPTFPGIEEKFRPFYLSQLE
|
Fc1cccc(c1)[C@@H]1CCCN1C(=O)C(C)(C)C
| 0.2 | 6.69897 |
CC(C)(C)C(=O)N1CCC[C@H]1c1cccc(F)c1
| 0.12368 |
EKLGDICFSLRYVPTAGKLTVVILEAKNLKKMDVGGLSDPYVKIHLMQNGKRLKKKKTTIKKNTLNPYYNESFSFEVPFEQIQKVQVVVTVLDYDKIGKNDAIGKVFVGYNSTGAELRHWSDMLANPRRPIAQWHTLQVEEEVDAMLAVKK
|
OP(=O)(O[C@@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O
| 6.4 | 5.19382 |
O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O
| -0.84124 |
GNPLVYLDVDANGKPLGRVVLELKADVVPKTAENFRALCTGEKGFGYKGSTFHRVIPSFMCQAGDFTNHNGTGGKSIYGSRFPDENFTLKHVGPGVLSMANAGPNTNGSQFFICTIKTDWLDGKHVVFGHVIEGMDVVKKIESFGSKSGRTSKKIVITDCGQLS
|
O[C@@H]1CO[C@@H]2C[C@H]1Nc1c2cc(cc1)F
| 7,100 | 2.148742 |
O[C@@H]1CO[C@@H]2C[C@H]1Nc1ccc(F)cc12
| -2.793375 |
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
|
COc1cncc(c1)c1cccc(c1)CNc1ccc[nH]c1=N
| 40 | 4.39794 |
COc1cncc(-c2cccc(CNc3ccc[nH]c3=N)c2)c1
| -1.351462 |
EDPPACGSIVPRREWRALASECRERLTRPVRYVVVSHTAGSHCDTPASCAQQAQNVQSYHVRNLGWCDVGYNFLIGEDGLVYEGRGWNIKGAHAGPTWNPISIGISFMGNYMNRVPPPRALRAAQNLLACGVALGALRSNYEVKGHRDVQPTLSPGDRLYEIIQTWSHYRA
|
OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
| 0.26 | 6.585027 |
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
| 0.050633 |
ALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELRPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGRAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDE
|
CCC(=O)N[C@@H]1CN(C[C@H]1F)c1nc(Nc2cn(nc2OC)C)c2c(n1)n(cn2)C(C)C
| 0.008 | 8.09691 |
CCC(=O)N[C@@H]1CN(c2nc(Nc3cn(C)nc3OC)c3ncn(C(C)C)c3n2)C[C@H]1F
| 1.01987 |
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVIEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPVEIGHKAIGTVLVGPTPVNIIGRNLLTQIGTLNF
|
CC(CCN(S(=O)(=O)c1ccccc1)C[C@H]([C@H]1NC(=O)[C@H](CC(=O)N)NC(=O)CCCOc2ccc(C1)cc2)O)C
| 0.0006 | 9.221848 |
CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)S(=O)(=O)c1ccccc1
| 1.741044 |
PIELLPETPSQTAGPYVHIGLALEAAGNPTRDQEIWNRLAKPDAPGEHILLLGQVYDGNGHLVRDSFLEVWQADANGEYQDAYNLENAFNSFGRTATTFDAGEWTLHTVKPGVVNNAAGVPMAPHINISLFARGINIHLHTRLYFDDEAQANAKCPVLNLIEQPQRRETLIAKRCEVDGKTAYRFDIRIQGEGETVFFDF
|
OC(=O)c1ccc(c(c1)Cl)O
| 4 | 5.39794 |
O=C(O)c1ccc(O)c(Cl)c1
| -0.710383 |
QANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKVDSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGVTCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRERR
|
O=C1C[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N1c1ccccc1[C@]12CC[N@H+]([C@H]1C4)C3
| 0.0741 | 7.130182 |
O=C1C[C@@H]2OCC=C3C[N@@H+]4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
| 0.400121 |
SMRKKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQSLG
|
CCC1=C(C(=O)C)C(=N[C@@H]1C(=O)N[C@H]1[C@H](O)CCc2c1cc(Cl)cc2)C
| 12 | 4.920819 |
CCC1=C(C(C)=O)C(C)=N[C@@H]1C(=O)N[C@@H]1c2cc(Cl)ccc2CC[C@H]1O
| -1.016255 |
AYARTLDRAVEYLLSCQKDEGYWWGPLLSNVTMEAEYVLLCHILDRVDRDRMEKIRRYLLHEQREDGTWALYPGGPPDLDTTIEAYVALKYIGMSRDEEPMQKALRFIQSQGGIESSRVFTRMWLALVGEYPWEKVPMVPPEIMFLGKRMPLNIYEFGSWARATVVALSIVMSRQPVFPLPERARVPELYETDVPPRRRGAKGGGGWIFDALDRALHGYQKLSVHPFRRAAEIRALDWLLERQAGDGSWGGIQPPWFYALIALKILDMTQHPAFIKGWEGLELYGVELDYGGWMFQASISPVWDTGLAVLALRAAGLPADHDRLVKAGEWLLDRQITVPGDWAVKRPNLKPGGFAFQFDNVYYPDVDDTAVVVWALNTLRLPDERRRRDAMTKGFRWIVGMQSSNGGWGAYDVDNTSDLPNHIPFCDFGEVTDPPSEDVTAHVLECFGSFGYDDAWKVIRRAVEYLKREQKPDGSWFGRWGVNYLYGTGAVVSALKAVGIDTREPYIQKALDWVEQHQNPDGGWGEDCRSYEDPAYAGKGASTPSQTAWALMALIAGGRAESEAARRGVQYLVETQRPDGGWDEPYYTGTGFPGDFYLGYTMYRHVFPTLALGRYKQAIE
|
C=CC[N@H+](C/C=C/COc1cc2n(C)nc(c2cc1F)c1ccc(cc1)Br)C
| 0.281 | 6.551294 |
C=CC[N@@H+](C)C/C=C/COc1cc2c(cc1F)c(-c1ccc(Br)cc1)nn2C
| 0.029008 |
NPKWERTNLTYRIRNYTPQLSEAEVERAIKDAFELWSVASPLIFTRISQGEADINIAFYQRDHGDNSPFDGPNGILAHAFQPGQGIGGDAHFDAEETWTNTSANYNLFLVAAHEFGHSLGLAHSSDPGALMYPNYAFRETSNYSLPQDDIDGIQAIYG
|
C=CC/N=C/1\SCC(=NN1)c1ccc(cc1)Cl
| 41 | 4.387216 |
C=CC/N=C1/NN=C(c2ccc(Cl)cc2)CS1
| -1.358337 |
SVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLKDFNVGGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSKFGCRDPVRTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPAPDEKIP
|
OC[C@@H]1[C@@H](O)[C@H](O)[C@H](c2n1nnc2)O
| 540 | 3.267606 |
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2cnnn21
| -2.076095 |
SELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPSKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNAT
|
Nc1c2CCCCc2nc2c1cccc2
| 0.0082 | 8.086186 |
Nc1c2c(nc3ccccc13)CCCC2
| 1.012995 |
SMNPPPPETSNPNKPKRQTNQLQLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDKIIKTPMDMGTIKKRLENNWNAQECIQDFNTMFTNCINKPGDDIVLMAEALEKLFLQKINELPTEE
|
O=C(OC(C)(C)C)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(-n3c1nnc3C)sc(c2C)C
| 0.089 | 7.05061 |
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
| 0.349109 |
GTTTTLEKRPEILIFVNGYPIKFLLDTGADITVLNRRDFQVKNSIENGRQMMIGIGGGKRGTNYINVHLEIRDENYKTQCIFGNVCVLEDNSLSVNLLGRDNMIKFNIRLVM
|
O=C(N[C@H]([C@H](C[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCCNC1=O)C(C)C)O)Cc1ccccc1)COc1c(C)cccc1C
| 0.03 | 7.522879 |
Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O
| 0.65187 |
VDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLNEGHTVYLERHICGRLFGEKFRHFNALGGWGELQNSVKTFGETHPFTKLVVDLTDIDPDVAYSSVPYEKGFALLFYLEQLLGGPEIFLGFLKAYVEKFSYKSITTDDWKDFLYSYFKDKVDVLNQVDWNAWLYSPGLPPIKPNYDMTLTNACIALSQRWITAKEDDLNSFNATDLKDLSSHQLNEFLAQTLQRAPLPLGHIKRMQEVYNFNAINNSEIRFRWLRLCIQSKWEDAIPLALKMATEQGRMKFTRPLFKDLAAFDKSHDQAVRTYQEHKASMHPVTAMLVGKDLKV
|
[NH3+]Cc1ccc(s1)c1cccs1
| 75.199997 | 4.123782 |
[NH3+]Cc1ccc(-c2cccs2)s1
| -1.527219 |
AKLVCYFTNWAQYRQGEARFLPKDLDPSLCTHLIYAFAGMTNHQLSTTEWNDETLYQEFNGLKKMNPKLKTLLAIGGWNFGTQKFTDMVATANNRQTFVNSAIRFLRKYSFDGLDLDWEYPGSQGSPAVDKERFTTLVQDLANAFQQEAQTSGKERLLLSAAVPAGQTYVDAGYEVDKIAQNLDFVNLMAYDFHGSWEKVTGHNSPLYKRQEQSGAAASLNVDAAVQQWLQKGTPASKLILGMPTYGRSFTLASSSDTRVGAPATGSGTPGPFTKEGGMLAYYEVCSWKGATKQRIQDQKVPYIFRDNQWVGFDDVESFKTKVSYLKQKGLGGAMVWALDLDDFAGFSCNQGRYPLIQTLRQEL
|
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)[C@H]3[C@@H]([C@H]2O)N[C@H](O3)N(C)C)[C@@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C
| 0.04 | 7.39794 |
CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](CO)[C@@H]4O[C@H](N(C)C)N[C@@H]4[C@H]3O)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@H]1O
| 0.571775 |
ANSVLFPCKYASSGCEITLPHTEKADHEELCEFRPYSCPCPGASCKWQGSLDAVMPHLMHQHKSICTLQGEDIVFLATDINLPGAVDWVMMQSCFGFHFMLVLEKQEKQQFFAIVQLIGTRKQAENFAYRLELNGHRRRLTWEATPRSIHEGIATAIMNSDCLVFDTSIAQLFAENGNLGINVTISMC
|
[NH3+]CCCC[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)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)CCCNC(=N)N)C(C)C)CC1=CN=C2[C@H]1C=CC=C2)CCCNC(=N)N)C(C)C)CCSC)CNC(=O)CC)C(C)C)CCCNC(=N)N)CC(C)C)[NH3+]
| 0.006 | 8.221848 |
CCC(=O)NC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@@H]12)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C)C(C)C
| 1.099965 |
KRVQPCSLDPATQKLITNIFSKEMFKNTMALMDLDVKKMPLGKLSKQQIARGFEALEALEEALKDGGQSLEELSSHFYTVIPHNFGHSQPPPINSPELLQAKKDMLLVLADIELAQALQAVSEQEKTVEEVPHPLDRDYQLLKCQLQLLDSGAPEYKVIQTYLEQTGSNHRCPTLQHIWKVNQEGEEDRFQAHSKLGNRKLLWHGTNMAVVAAILTSGLRIMPHSGGRVGKGIYFASENSKSAGYVIGMKCGAHHVGYMFLGEVALGREHHINTDNPSLKSPPPGFDSVIARGHTEPDPTQDTELELDGQQVVVPQGQPVPCPEFSSSTFSQSEYLIYQESQCRLRYLLEVH
|
COC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1nc2ccccc2c(=O)[nH]1
| 2.2 | 5.657578 |
COC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1nc2ccccc2c(=O)[nH]1
| -0.543935 |
WEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEN
|
OCc1c(cccc1c1c/c(=N\c2ccc(cn2)C(=O)N2CCOCC2)/c(=O)n([nH]1)C)NC(=O)c1ccc(cc1)C(C)(C)C
| 0.0064 | 8.19382 |
Cn1[nH]c(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2CO)c/c(=N\c2ccc(C(=O)N3CCOCC3)cn2)c1=O
| 1.081997 |
TFVALYDYESRTETDLSFKKGERLQIVNNTEGDWWLAHSLTTGQTGYIPSNYVAPS
|
CC(C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)[NH3+])C)CC(C)C)C
| 8 | 5.09691 |
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
| -0.903367 |
GAAALVGGVLLIGLVLAGNSLVCVSVASERTLQTPTNYFIVSLAAADLLLAVLVLPLFVYSEVQGGVWLLSPRLCDTLMAMDVMLCTASIWNLCAISVDRFVAVTGQCQLLLIAATWLLSAAVASPVVCGLNDVPGRDPENRDYVVYSSVCSFFLPCILMLLLYWATFRGLRRWEADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKAKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYIQKYLKITGRERKAMRVLAVVVGAFLVCWTPFFVVHITRALCPACFVSPRLVSAVTWLGYVNSALNPIIYTIFNAEFRSV
|
Clc1ccc(cc1)N1CC[NH+](CC1)CC1=C2CC=CN=C2N=C1
| 0.00043 | 9.366531 |
Clc1ccc(N2CC[NH+](CC3=C4CC=CN=C4N=C3)CC2)cc1
| 1.833797 |
KLDIKKTFSNRSDRVKGIDFHPTEPWVLTTLYSGRVEIWNYETQVEVRSIQVTETPVRAGKFIARKNWIIVGSDDFRIRVFNYNTGEKVVDFEAHPDYIRSIAVHPTKPYVLSGSDDLTVKLWNWENNWALEQTFEGHEHFVMCVAFNPKDPSTFASGCLDRTVKVWSLGQSTPNFTLTTGQERGVNYVDYYPLPDKPYMITASDDLTIKIWDYQTKSCVATLEGHMSNVSFAVFHPTLPIIISGSEDGTLKIWNSSTYKVEKTLNVGLERSWCIATHPTGRKNYIASGFDNGFTVLSLG
|
[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)O)CCC(=O)O)CCC(=O)N)CC1=NC=NC1)CO)[NH3+]
| 44.200001 | 4.354578 |
NC(=O)CC[C@H](NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)O
| -1.37926 |
SPDMKLLAGASNWVNQSGSVAQFVFTPSPTQPQTYEVSGNYINNAQGTGCKGTPYPLSGAYYSGNQIISFSVVWSNASANCQSATGWTGYFDFSGSQAVLKTDWNLAFYSGSTPAIQQGQDDFMQSV
|
OC[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)CCC(=O)O)[C@H](O)C)CC(C)C)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)[NH3+])C)CO)CCC(=O)O
| 31 | 4.508638 |
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C)O
| -1.280496 |
ELKEKLRDVMVDRHKVALGKTLGEGEFGAVMEGQLNQDDSILKVAVKTMKIAICTRSELEDFLSEAVCMKEFDHPNVMRLIGVCFQPAPVVILPFMKHGDLHSFLLYSRLGDQPVYLPTQMLVKFMADIASGMEYLSTKRFIHRDLAARNCMLNENMSVCVADFGLSKPVKWIAIESLADRVYTSKSDVWSFGVTMWEIATRGQTPYPGVENSEIYDYLRQGNRLKQPADCLDGLYALMSRCWELNPQDRPSFTELREDLENTLKALPPA
|
OCCn1nc(c2-c3cnc(c(n3)O[C@@H](c3c(C(=O)N(Cc12)C)ccc(c3Cl)F)C)N)C
| 0.00013 | 9.886057 |
Cc1nn(CCO)c2c1-c1cnc(N)c(n1)O[C@H](C)c1c(ccc(F)c1Cl)C(=O)N(C)C2
| 2.166854 |
TTIAGVVYKDGIVLGADTRATEGMVVADKNCSKIHFISPNIYCCGAGTAADTDMTTQLISSNLELHSLSTGRLPRVVTANRMLKQMLFRYQGYIGAALVLGGVDVTGPHLYSIYPHGSTDKLPYVTMGSGSLAAMAVFEDKFRPDMEEEEAKNLVSEAIAAGIFNDLGSGGNIDLCVISKNKLDFLRPYTVPNKKGTRLGRYRCEKGTTAVLTEKITPL
|
[NH3+]Cc1ccc(cc1)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnc(s1)C)CC(C)C)CC1CCCCC1)CCS(=O)(=O)C
| 0.035 | 7.455932 |
Cc1ncc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CCS(C)(=O)=O)Cc2ccc(C[NH3+])cc2)s1
| 0.608952 |
GKQLTILGSTGSIGCSTLDVVRHNPEHFRVVALVAGKNVTRMVEQCLEFSPRYAVMDDEASAKLLKTMLQQQGSRTEVLSGQQAACDMAALEDVDQVMAAIVGAAGLLPTLAAIRAGKTILLANKESLVTCGRLFMDAVKQSKAQLLPVDSEHNAIFQSLPQPIQHNLGYADLEQNGVVSILLTGSGGPFRETPLRDLATMTPDQACRHPNWSMGRKISVDSATMMNKGLEYIEARWLFNASASQMEVLIHPQSVIHSMVRYQDGSVLAQLGEPDMRTPIAHTMAWPNRVNSGVKPLDFCKLSALTFAAPDYDRYPCLKLAMEAFEQGQAATTALNAANEITVAAFLAQQIRFTDIAALNLSVLEKMDMREPQCVDDVLSVDANAREVARKEVMRLAS
|
Clc1ccc(nc1)NC(P(=O)(O)O)P(=O)(O)O
| 7 | 5.154902 |
O=P(O)(O)C(Nc1ccc(Cl)cn1)P(=O)(O)O
| -0.866189 |
ASKRALVILAKGAEEMETVIPVDVMRRAGIKVTVAGLAGKDPVQCSRDVVICPDASLEDAKKEGPYDVVVLPGGNLGAQNLSESAAVKEILKEQENRKGLIAAICAGPTALLAHEIGFGSKVTTHPLAKDKMMNGGHYTYSENRVEKDGLILTSRGPGTSFEFALAIVEALNGKEVAAQVKAPLVLK
|
COC(=O)c1cccc2c1NC(=O)[C@H]2O
| 3.9 | 5.408936 |
COC(=O)c1cccc2c1NC(=O)[C@H]2O
| -0.703334 |
AVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTAGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL
|
O=C(c1cccc(c1)C(F)(F)F)Nc1cccc(c1)c1nnn[nH]1
| 2.4 | 5.619789 |
O=C(Nc1cccc(-c2nnn[nH]2)c1)c1cccc(C(F)(F)F)c1
| -0.56816 |
SGLKKMAQPSGCVERCVVRVCYGSTVLNGVWLGDTVTCPRHVIAPSTTVLIDYDHAYSTMRLHNFSVSHNGVFLGVVGVTMHGSVLRIKVSQSNVHTPKHVFKTLKPGDSFNILACYEGIASGVFGVNLRTNFTIKGSFINGACGSPGYNVRNDGTVEFCYLHQIELGSGAHVGSDFTGSVYGNFDDQPSLQVESANLMLSDNVVAFLYAALLNGCRWWLCSTRVNVDGFNEWAMANGYTSVSSVECYSILAAKTGVSVEQLLASIQHLHEGFGGKNILGYSSLCDEFTLAEVVKQMYGVN
|
O=C(N[C@H](C(=O)N[C@H]([C@@H](C(=O)NCc1ccccc1)O)C[C@@H]1CCNC1=O)Cc1ccccc1)CCc1ccccc1
| 50 | 4.30103 |
O=C(CCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)C(=O)NCc1ccccc1
| -1.413589 |
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSA
|
Fc1ccc(cc1)c1cc(=O)c2c(o1)cccc2
| 1.1 | 5.958607 |
O=c1cc(-c2ccc(F)cc2)oc2ccccc12
| -0.350951 |
SPNSMSALKAVFQYIDENQDRYVKKLAEWVAIQSVSAWPEKRGEIRRMMEVAAADVQRLGGSVELVDIGKQKLPDGSEIPLPPILLGKLGSDPQKKTVCIYGHLDVQPAALEDGWDSEPFTLVEREGKLYGRGSTDDKGPVAGWMNALEAYQKTGQEIPVNLRFCLEGMEESGSEGLDELIFAQKDKFFKDVDYVCISDNYWLGKNKPCITYGLRGICYFFIEVECSDKDLHSGVYGGSVHEAMTDLISLMGCLVDKKGKILIPGINDAVAPVTDEEHALYDHIDFDMEEFAKDVGAETLLHSCKKDILMHRWRYPSLSLHGIEGAFSGSGAKTVIPRKVVGKFSIRLVPDMIPEVVSEQVSSYLSKKFAELQSPNKFKVYMGHGGKPWVSDFNHPHYQAGRRALKTVFGVEPDLTREGGSIPVTLTFQEATGKNVMLLPVGSADDGAHSQNEKLNRLNYIEGTKMLAAYLYEVSQLK
|
O[C@@H]([C@@H](Cc1ccccc1)[NH3+])C(=O)N[C@H](C(=O)O)CC(C)C
| 0.007 | 8.154902 |
CC(C)C[C@H](NC(=O)[C@@H](O)[C@H]([NH3+])Cc1ccccc1)C(=O)O
| 1.057047 |
RKSPLTLEDFKFLAVLGRGHFGKVLLSEFRPSGELFAIKALKKGDIVARDEVESLMCEKRILAAVTSAGHPFLVNLFGCFQTPEHVCFVMEYSAGGDLMLHIHSDVFSEPRAIFYSACVVLGLQFLHEHKIVYRDLKLDNLLLDTEGYVKIADFGLTRAVDWWGLGVLLYEMLVGESPFPGDDEEEVFDSIVNDEVRYPRFLSAEAIGIMRRLLRRNPERRLGSSERDAEDVKKQPFFRTLGWEALLARRLPPPFVPTLSGRTDVSNFDEEFTGEAPTLSPPRDARPLTAAEQAAFLDFDFVAG
|
N#CCC(=O)N1CC[C@H]([C@H](C1)N(c1[nH]cnc2-c1ccn2)C)C
| 0.043 | 7.366531 |
C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1[nH]cnc2nccc1-2
| 0.55164 |
PAHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSENWNRPAQEVSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANRE
|
OC(P(=O)(O)O)(P(=O)(O)O)Cc1cccc(c1)c1cccc(c1)c1ccccc1
| 0.69 | 6.161151 |
O=P(O)(O)C(O)(Cc1cccc(-c2cccc(-c3ccccc3)c2)c1)P(=O)(O)O
| -0.221105 |
MDVVSLDKPFMYFEEIDNELDYEPESANEVAKKLPYQGQLKLLLGELFFLSKLQRHGILDGATVVYIGSAPGTHIRYLRDHFYNLGVIIKWMLIDGRHHDPILNGLRDVTLVTRFVDEEYLRSIKKQLHPSKIILISDVRSPSTADLLSNYALQNVMISILNPVASSLKWRCPFPDQWIKDFYIPHGNKMLQPFAPSYSAEMRLLSIYTGENMRLTRVTKSDAVNYEKKMYYLNKIVRNKVVVNFDYPNQEYDYFHMYFMLRTVYCNKTFPTTKAKVLFLQQSIFRFLNIP
|
Nc1ncn(c2-c1ncn2)C
| 86 | 4.065502 |
Cn1cnc(N)c2ncnc1-2
| -1.564581 |
GTVNWSVEDIVKGINSNNLESQLQATQAARKLLSREKQPPIDNIIRAGLIPKFVSFLGKTDCSPIQFESAWALTNIASGTSEQTKAVVDGGAIPAFISLLASPHAHISEQAVWALGNIAGDGSAFRDLVIKHGAIDPLLALLAVPDLSTLACGYLRNLTWTLSNLCRNKNPAPPLDAVEQILPTLVRLLHHNDPEVLADSCWAISYLTDGPNERIEMVVKKGVVPQLVKLLGATELPIVTPALRAIGNIVTGTDEQTQKVIDAGALAVFPSLLTNPKTNIQKEATWTMSNITAGRQDQIQQVVNHGLVPFLVGVLSKADFKTQKEAAWAITNYTSGGTVEQIVYLVHCGIIEPLMNLLSAKDTKIIQVILDAISNIFQAAEKLGETEKLSIMIEECGGLDKIEALQRHENESVYKASLNLIEKYFS
|
[NH3+]CCCC[C@@H](C(=O)N)[NH2+]Cc1cccc(c1)c1cccnc1
| 1,300 | 2.886057 |
NC(=O)[C@H](CCCC[NH3+])[NH2+]Cc1cccc(-c2cccnc2)c1
| -2.320698 |
AIDLCGMSQDELNECKPAVSKENPTSPSQPCCTALQHADFACLCGYKNSPWLGSFGVDPELASALPKQCGLANAPTC
|
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC)O)O
| 0.06 | 7.221849 |
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OC
| 0.458886 |
QSNRELVVDFLSYKLSQKGYSWSQFTESEAVKQALREAGDEFELRYRRAFSDLTSQLHITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGALCVESVDKEMQVLVSRIAAWMATYLNDHLEPWIQENGGWDTFVELYG
|
C[NH+](CC[C@@H](Nc1ccc(cc1N(=O)=O)S(=O)(=O)NC(=O)c1ccc(c(c1)C)c1cccc2n1nc(c2CCCOc1cccc2c1cccc2)C(=O)O)CSc1ccccc1)C
| 0.0044 | 8.356547 |
Cc1cc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CC[NH+](C)C)CSc3ccccc3)c([N+](=O)[O-])c2)ccc1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)nn12
| 1.186318 |
PKIHYRKDYKPSGFIINQVTLNINIHDQETIVRSVLDMDISKHNVGEDLVFDGVGLKINEISINNKKLVEGEEYTYDNEFLTIFSKFVPKSKFAFSSEVIIHPETNYALTGLYKSKNIIVSQCEATGFRRITFFIDRPDMMAKYDVTVTADKEKYPVLLSNGDKVNEFEIPGGRHGARFNDPPLKPCYLFAVVAGDLKHLSATYITKYTKKKVELYVFSEEKYVSKLQWALECLKKSMAFDEDYFGLEYDLSRLNLVAVSDFNVGAMENKGLNIFNANSLLASKKNSIDFSYARILTVVGHEYFHQYTGNRVTLRDWFQLTLKEGLTVHRENLFSEEMTKTVTTRLSHVDLLRSVQFLEDSSPLSHPIRPESYVSMENFYTTTVYDKGSEVMRMYLTILGEEYYKKGFDIYIKKNDGNTATCEDFNYAMEQAYKMKKADNSANLNQYLLWFSQSGTPHVSFKYNYDAEKKQYSIHVNQYTKPDENQKEKKPLFIPISVGLINPENGKEMISQTTLELTKESDTFVFNNIAVKPIPSLFRGFSAPVYIEDQLTDEERILLLKYDSDAFVRYNSCTNIYMKQILMNYNEFLKAKNEKLESFQLTPVNAQFIDAIKYLLEDPHADAGFKSYIVSLPQDRYIINFVSNLDTDVLADTKEYIYKQIGDKLNDVYYKMFKSLEAKADDLTYFNDESHVDFDQMNMRTLRNTLLSLLSKAQYPNILNEIIEHSKSPYPSNWLTSLSVSAYFDKYFELYDKTYKLSKDDELLLQEWLKTVSRSDRKDIYEILKKLENEVLKDSKNPNDIRAVYLPFTNNLRRFHDISGKGYKLIAEVITKTDKFNPMVATQLCEPFKLWNKLDTKRQELMLNEMNTMLQEPQISNNLKEYLLRLTNK
|
O=NC(=O)[C@@H](c1ccc(cc1)c1cc(F)c(c(c1)F)F)NC(=O)[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3
| 0.137 | 6.863279 |
O=NC(=O)[C@H](NC(=O)[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)c1ccc(-c2cc(F)c(F)c(F)c2)cc1
| 0.229015 |
Subsets and Splits
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Identifies sequences with a high diversity of molecular structures, which could reveal interesting patterns in molecular biology or chemistry research.