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
|
---|---|---|---|---|---|
NLQKAIDLASKAAQEDKAGNYEEALQLYQHAVQYFLHVVKYEAQGDKAKQSIRAKCTEYLDRAEKLKEYLKN
|
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)C(C)C)CC(C)C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)[NH3+])CCC(=O)O)CCC(=O)O)CCC(=O)O)CCCNC(=N)N)CCC(=O)N)CC(C)C
| 402 | 3.395774 |
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]([NH3+])CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C
| -1.993929 |
VYAQEKQDFVQHFSQIVRVLTEPEIGDAIARLKEVLEYNAIGGKYNRGLTVVVAFRELVEPRKQDADSLQRAWTVGWCVELLQAFFLVADDIMDSSLTRRGQICWYQKPGVGLDAINDANLLEACIYRLLKLYCREQPYYLNLIELFLQSSYQTEIGQTLDLLTAPQGNVDLVRFTEKRYKSIVKYKTAFYSFYLPIAAAMYMAGIDGEKEHANAKKILLEMGEFFQIQDDYLDLFGDPSVTGKIGTDIQDNKCSWLVVQCLQRATPEQYQILKENYGQKEAEKVARVKALYEELDLPAVFLQYEEDSYSHIMALIEQYAAPLPPAVFLGLARKIYK
|
OP(=O)(C(P(=O)(O)O)(Cc1cnc2n1cccc2)O)O
| 0.003 | 8.522879 |
O=P(O)(O)C(O)(Cc1cnc2ccccn12)P(=O)(O)O
| 1.292949 |
MSISRFGVNTENEDHLAKELEDLNKWGLNIFNVAGYSHNRPLTCIMYAIFQERDLLKTFRISSDTFITYMMTLEDHYHSDVAYHNSLHAADVAQSTHVLLSTPALDAVFTDLEILAAIFAAAIHDVDHPGVSNQFLINTNSELALMYNDESVLENHHLAVGFKLLQEEHCDIFMNLTKKQRQTLRKMVIDMVLATDMSKHMSLLADLKTMVETKKVTSSGVLLLDNYTDRIQVLRNMVHCADLSNPTKSLELYRQWTDRIMEEFFQQGDKERERGMEISPMCDKHTASVEKSQVGFIDYIVHPLWETWADLVQPDAQDILDTLEDNRNWYQSMIP
|
OC(=O)c1ccc(cc1)c1cc2cccnc2c(n1)c1cccc(c1)N(=O)=O
| 0.65 | 6.187087 |
O=C(O)c1ccc(-c2cc3cccnc3c(-c3cccc([N+](=O)[O-])c3)n2)cc1
| -0.204478 |
PISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFKKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAH
|
Cc1nc2c(n1c1ccc(cc1)Cn1c(=O)sc3c1cccc3)ccnc2
| 4 | 5.39794 |
Cc1nc2cnccc2n1-c1ccc(Cn2c(=O)sc3ccccc32)cc1
| -0.710383 |
DIDLSSLRDPAGIFELVEVVGNGTYGQVYKGRHVKTGQLAAIKVMDVTEDEEEEIKLEINMLKKYSHHRNIATYYGAFIKKSHDDQLWLVMEFCGAGSITDLVKNTKGNTLKEDWIAYISREILRGLAHLHIHHVIHRDIKGQNVLLTENAEVKLVDFGVSATFIGTPYWMAPEVIACDENPDATYDYRSDLWSCGITAIEMAEGAPPLCDMHPMRALFLIPRNPPPRLKSKKWSKKFFSFIEGCLVKNYMQRPSTEQLLKHPFIRDQPNERQVRIQLKDHIDRTR
|
c1ccc(cc1)c1cc2n(c1)ncnc2Nc1ccncc1
| 0.008 | 8.09691 |
c1ccc(-c2cc3c(Nc4ccncc4)ncnn3c2)cc1
| 1.01987 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHL
|
Brc1cccc(c1)c1cc(NCc2ccncc2)n2c(n1)ccn2
| 1.8 | 5.744728 |
Brc1cccc(-c2cc(NCc3ccncc3)n3nccc3n2)c1
| -0.488065 |
LIKHMRAEALFDFTGNSKLELNFKAGDVIFLLSRINKDWLEGTVRGATGIFPLSFVKILK
|
OC(=O)C(F)(F)F
| 200 | 3.69897 |
O=C(O)C(F)(F)F
| -1.799557 |
TLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
|
Clc1ccc(cc1)N(c1ccccc1)C[C@@H]1C[NH2+]C[C@H]1Cc1ccccc1
| 7.6 | 5.119186 |
Clc1ccc(N(C[C@@H]2C[NH2+]C[C@H]2Cc2ccccc2)c2ccccc2)cc1
| -0.889086 |
LLLKLAIVFAVLIAIYGVYLDQKIRSRIDGKVWQLPAAVYGRMVNLEPDMTISKNEMVKLLEATQYRQVSKMTRPGEFTVQANSIEMIRRPFDFPDSKEGQVRARLTFDGDHLATIVNMENNRQFGFFRLDPRLITMISNGEQRLFVPRSGFPDLLVDTLLATEDRHFYTLTQQLVKNLFLSSERSYWRKANEAYMALIMDARYSKDRILELYMNEVYLGQSGDNEIRGFPLASLYYFGRPVEELSLDQQALLVGMVKGASIYNPWRNPKLALERRNLVLRLLQQQQIIDQELYDMLSARPLGVQPRGISPQPAFMQLVRQELQAKLVKDLSGVKIFTTFDSVAQDAAEKAAVEGIPALKKQRKLSDLETAIVVVDRFSGEVRAMVGGSEPQFAGYNRAMQARRSIGSLAKPATYLTALSQPKIYRLNTWIADAPIALRQPNGQVWSPQNDDRRYSESGRVMLVDALTRSMNVPTVNLGMALGLPAVTETWIKLGVPKDQLHPVPAMLLGALNLTPIEVAQAFQTIASGGNRAPLSALRSVIAEDGKVLYQSFPQAERAVPAQAAYLTLWTMQQVVQRGTGRQLGAKYPNLHLAGKTGTTNNNVDTWFAGIDGSTVTITWVGRDNNQPTKLYGASGAMSIYQRYLANQTPTPLNLVPPEDIADMGVDYDGNFVCSGGMRILPVWTSDPQSLCQQS
|
O=C[C@H]([C@@H]1[NH2+][C@H](C(S1)(C)C)C(=O)O)NC(=O)[C@@H](c1ccccc1)[NH3+]
| 22 | 4.657578 |
CC1(C)S[C@H]([C@@H](C=O)NC(=O)[C@H]([NH3+])c2ccccc2)[NH2+][C@H]1C(=O)O
| -1.185014 |
PGTVDKKMVEKCWKLMDKVVRLCQNPKLALKNSPPYILDLLPDTYQHLRTILSRYEGKMETLGENEYFRVFMENLMKKTKQTISLFKEGKERMYEENSQPRRNLTKLSLIFSHMLAELKGIFPSGLFQGDTFRITKADAAEFWRKAFGEKTIVPWKSFRQALHEVHPISSGLEAMALKSTIDLTCNDYISVFEFDIFTRLFQPWSSLLRNWNSLAVTHPGYMAFLTYDEVKARLQKFIHKPGSYIFRLSCTRLGQWAIGYVTADGNILQTIPHNKPLFQALIDGFREGFYLFPDGRNQNPDLTGLCEPTPQDHIKVTQEQYELYCEMGSTFQLCKICAENDKDVKIEPCGHLMCTSCLTSWQESEGQGCPFCRCEIKGTEPIVVDPFD
|
OC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C)CCC(=O)O)[C@H](O)C)Cc1ccc(cc1)OP(=O)(O)O)CC(=O)O)[NH3+]
| 244 | 3.61261 |
C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]([NH3+])CO)[C@@H](C)O)C(=O)O
| -1.85492 |
MRQLLLISDLDNTWVGDQQALEHLQEYLGDRRGNFYLAYATGRSYHSARELQKQVGLMEPDYWLTAVGSEIYHPEGLDQHWADYLSEHWQRDILQAIADGFEALKPQSPLEQNPWKISYHLDPQACPTVIDQLTEMLKETGIPVQVIFSSGKDVDLLPQRSNKGNATQYLQQHLAMEPSQTLVCGDSGNDIGLFETSARGVIVRNAQPELLHWYDQWGDSRHYRAQSSHAGAILEAIAHFDFLS
|
OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
| 100,000 | 1 |
OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
| -3.529809 |
PISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDQSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSAGIR
|
N#Cc1cc(C)c(c(c1)C)Oc1ccnc(n1)N[C@@H]1CC[N@H+](CC1)Cc1ccc(cc1)S(=O)(=O)C
| 0.0003 | 9.522879 |
Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CC[NH+](Cc3ccc(S(C)(=O)=O)cc3)CC2)n1
| 1.934028 |
NEDMPVERILEAELAVDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLTFLMEMLEA
|
CCCCN(c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)Cc1cc(Cl)c(c(c1)OC)OC
| 0.165 | 6.782516 |
CCCCN(Cc1cc(Cl)c(OC)c(OC)c1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
| 0.17724 |
PLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNP
|
Clc1cc(Cl)cc(c1)c1nc2c(o1)cc(cc2)C(=O)O
| 0.003 | 8.522879 |
O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1
| 1.292949 |
TDRVSVGNLRIARVLYDFVNNEALPGTDIDPDSFWAGVDKVVADLTPQNQALLNARDELQAQIDKWHRRIDMDAYRQFLTEIGYLLPEPDDFTITTSGVDAEITTTAGPQLVVPVLNARFALNAANARWGSLYDALYGTDVIPETDGAEKGPTYNKVRGDKVIAYARKFLDDSVPLSSGSFGDATGFTVQDGQLVVALPDKSTGLANPGQFAGYTGAAESPTSVLLINHGLHIEILIDPESQVGTTDRAGVKDVILESAITTIMDFEDSVAAVDAADKVLGYRNWLGLNKGDLAARVLNRDRNYTAPGGGQFTLPGRSLMFVRNVGHLMTNDAIVDTDGSEVFEGIMDALFTGLIAIHGLKASDLINSRTGSIYIVKPKMHGPAEVAFTCELFSRVEDVLGLPQNTMKIGIMDEERRTTVNLKACIKAAADRVVFINTGFLDRTGDEIHTSMEAGPMVRKGTMKSQPWILAYEDHNVDAGLAAGFSGRAQVGKGMWTMTELMADMVETKIAQPRAGASTAWVPSPTAATLHALHYHQVDVAAVQQGLAGKRRATIEQLLTIPLAKELAWAPDEIREEVDNNCQSILGYVVRWVDQGVGCSKVPDIHDVALMEDRATLRISSQLLANWLRHGVITSADVRASLERMAPLVDRQNAAYRPMAPNFDDSIAFLAAQELILSGAQQPNGYTEPILHRRRREFKARAAE
|
OC(=O)/C(=C/C(=O)c1ccccc1N(=O)=O)/O
| 2.8 | 5.552842 |
O=C(O)/C(O)=C/C(=O)c1ccccc1[N+](=O)[O-]
| -0.611079 |
MLIAIEGVDGAGKRTLVEKLSGAFRAAGRSVATLAFPRYGQSVAADIAAEALHGEHGDLASSVYAMATLFALDRAGAVHTIQGLCRGYDVVILDRYVASNAAYSAARLHENAAGKAAAWVQRIEFARLGLPKPDWQVLLARDNYERDAELQQRTGAVYAELAAQGWGGRWLVVGADVDPGRLAATLAPPDV
|
O=c1[nH]c(=O)n(cc1C)[C@H]1CCC[N@H+](C1)Cc1cccc(c1)Oc1ccccc1
| 10 | 5 |
Cc1cn([C@H]2CCC[N@@H+](Cc3cccc(Oc4ccccc4)c3)C2)c(=O)[nH]c1=O
| -0.965494 |
QPIGPEDVLGLQRITGDYLCSPEENIYKIDFVRFKIRDMDSGTVLFEIKKRFVRYQFTPAFLRLRQVGATVEFTVGDKPVNNFRMIERHYFRNQLLKSFDFHFGFCIPSSKNTCEHIYDFPPLSEELISEMIRHPYETQSDSFYFVDDRLVMHNKADYSYS
|
CCCCCCCCCCCCC[C@@H]([NH2+]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)O)CC(C)C)CO)CO)C)[C@H](O)C)O
| 0.000043 | 10.366531 |
CCCCCCCCCCCCC[C@H](O)[NH2+]CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O
| 2.474876 |
EQLTTKDHGPVFGPCSQLPRHTLQKAKDELNEREETREEAVRELQEMVQAQAASGEELAVAVAERVQEKDSGFFLRFIRARKFNVGRAYELLRGYVNFRLQYPELFDSLSPEAVRCTIEAGYPGVLSSRDKYGRVVMLFNIENWQSQEITFDEILQAYCFILEKLLENEETQINGFCIIENFKGFTMQQAASLRTSDLRKMVDMLQDSFPARFKAIHFIHQPWYFTTTYNVVKPFLKSKLLERVFVHGDDLSGFYQEIDENILPSDFGGTLPKYDGKAVAEQLF
|
CC(=C)/C=C/[C@H]1[C@@H](C)CCCC1(C)C
| 0.051 | 7.29243 |
C=C(C)/C=C/[C@H]1[C@@H](C)CCCC1(C)C
| 0.504134 |
PVKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC
|
NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)C)[C@H](O)C)NC(=O)[C@@H]([NH3+])C
| 70 | 4.154902 |
C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O
| -1.507268 |
QLFRALVSAQWVAEALKAPRSSQPLKLLDASWYLPKLGRDARREFEERHIPGAAFFDIDRSSDHTSPYDHMLPNATHFADYAGSLGVSAATHVVIYDGSDQGLYSAPRVWWMFRAFGHHSVSLLDGGFRHWLNQNLPISSGKSHSEPAEFSAQLDPSFIKTHEDILENLDARRFQVVDARAAGRFQGTQPEPRDGIEPGHIPGSVNIPFTEFLTNEGLEKSPEEIKRLFKEKKVDLSKPLVATGSGVTASHVVLGAFLSGKSDVPVYDGSWVEWYMRAQPEHIISEGRGKTQ
|
O=c1cc(C)[nH]c(n1)SCC(=O)c1cccc2c1cccc2
| 0.5 | 6.30103 |
Cc1cc(=O)nc(SCC(=O)c2cccc3ccccc23)[nH]1
| -0.131431 |
GPLSLSVDAFKILPKWEFPRKNLVLGKTLGEGEFGKVVKATAFHLKGRAGYTTVAVKMLKENASPSELRDLLSEFNVLKQVNHPHVIKLYGACSQDGPLLLIVEYAKYGSLRGFLRESRKVRALTMGDLISFAWQISQGMQYLAEMKLVHRDLAARNILVAEGRKMKISDFGLSRDVYEEDSYVKRSQGRIPVKWMAIESLFDHIYTTQSDVWSFGVLLWEIVTLGGNPYPGIPPERLFNLLKTGHRMERPDNCSEEMYRLMLQCWKQEPDKRPVFADISKDLEKMMV
|
COc1ccc(cc1)/C=C/1\C(=O)Nc2c1cc(N)cc2
| 5.3 | 5.275724 |
COc1ccc(/C=C2\C(=O)Nc3ccc(N)cc32)cc1
| -0.788733 |
GIDPFTMLRPRLCTMKKGPSGYGFNLHSDKSKPGQFIRSVDPDSPAEASGLRAQDRIVEVNGVCMEGKQHGDVVSAIRAGGDETKLLVVDRETDEFFKKCRVIPSQEHLNGPLPVPFTNGEIQKENSR
|
CC(C[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)N)[NH3+])CC(=O)O)CCCNC(=N)N)C
| 1.079 | 5.966979 |
CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]([NH3+])CCC(N)=O)[C@@H](C)O)C(=O)O
| -0.345584 |
MNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTE
|
CCC1=C(C(=O)C)C(=N[C@@H]1C(=O)Nc1ccc(c(c1)S(=O)(=O)N1CCOCC1)F)C
| 1.3 | 5.886056 |
CCC1=C(C(C)=O)C(C)=N[C@@H]1C(=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
| -0.397462 |
MTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEASAMRDQYMRTGEGFLCVFAINNTKSFEDIHQYREQIKRVKDSDDVPMVLVGNKCDLAARTVESRQAQDLARSYGIPYIETSAKTRQGVEDAFYTLVREIRQH
|
[NH3+]CC(=O)N[C@@H]1CC[N@H+](CC1)C[C@H]1C=Nc2c1cccc2
| 322 | 3.492144 |
[NH3+]CC(=O)NC1CC[NH+](C[C@H]2C=Nc3ccccc32)CC1
| -1.932148 |
TLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDAR
|
O=C1Cc2c(N1)cc(cc2)Br
| 99.300003 | 4.003051 |
O=C1Cc2ccc(Br)cc2N1
| -1.604617 |
MSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGE
|
COc1ccc2c(n1)n1c(nc(c1c(n2)C)C)c1cnccc1C
| 0.011 | 7.958607 |
COc1ccc2nc(C)c3c(C)nc(-c4cnccc4C)n3c2n1
| 0.931207 |
QPRKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKENKVPYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYIRKIGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQITDFGTAKVLSNSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLVAGLPPFRAGNEYLIFQKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRLGCEEMEGYGPLKAHPFFESVTWENLHQQTPPKLT
|
NC(=O)c1nn(c2c1ccc1c2nc(nc1)Nc1ccccc1)CC1CC[NH2+]CC1
| 0.374 | 6.427128 |
NC(=O)c1nn(CC2CC[NH2+]CC2)c2c1ccc1cnc(Nc3ccccc3)nc12
| -0.050592 |
DIIIATKNGKVRGMNLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERRDNYTKAEEILSRSIVKRWANFAKYGNPNETQNNSTSWPVFKSTEQKYLTLNTESTRIMTKLRAQQCRFWTSFFPKV
|
COCCN(S(=O)(=O)c1ccc2c(c1)cccc2)C[C@@H]1CCC[N@H+](C1)Cc1ccccc1
| 0.0049 | 8.309804 |
COCCN(C[C@@H]1CCC[N@@H+](Cc2ccccc2)C1)S(=O)(=O)c1ccc2ccccc2c1
| 1.156352 |
MESLTLQPIARVDGTINLPGSKSVSNRALLLAALAHGKTVLTNLLDSDDVRHMLNALTALGVSYTLSADRTRCEIIGNGGPLHAEGALELFLGNAGTAMRPLAAALCLGSNDIVLTGEPRMKERPIGHLVDALRLGGAKITYLEQENYPPLRLQGGFTGGNVDVDGSVSSQFLTALLMTAPLAPEDTVIRIKGDLVSKPYIDITLNLMKTFGVEIENQHYQQFVVKGGQSYQSPGTYLVEGDASSASYFLAAAAIKGGTVKVTGIGRNSMQGDIRFADVLEKMGATICWGDDYISCTRGELNAIDMDMNHIPDAAMTIATAALFAKGTTTLRNIYNWRVKETDRLFAMATELRKVGAEVEEGHDYIRITPPEKLNFAEIATYNDHRMAMCFSLVALSDTPVTILDPKCTAKTFPDYFEQLARISQAA
|
O[C@H]1[C@H](O)CC(=C[C@H]1OP(=O)(O)O)C(=O)O
| 7 | 5.154902 |
O=C(O)C1=C[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O)C1
| -0.866189 |
DKVYQMKSKPRGYCLIINNHNFAKAREKVPKLHSIRDRNGTHLDAGALTTTFEELHFEIKPHDDCTVEQIYEILKIYQLMDHSNMDCFICCILSHGDKGIIYGTDGQEAPIYELTSQFTGLKCPSLAGKPKVFFIQACQGDNYQKGIPVETD
|
OC(=O)CCCn1c(=O)n2n(c1=O)[C@@H](C=C[C@H]2C)C(=O)N[C@H](C(=O)C)CC(=O)O
| 1.32 | 5.879426 |
CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1C=C[C@@H](C)n2c(=O)n(CCCC(=O)O)c(=O)n21
| -0.401712 |
RPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPP
|
CC[C@H](Nc1ncc(s1)C(=O)Nc1cc(ccc1C)C(=O)NC)C
| 0.0035 | 8.455932 |
CC[C@@H](C)Nc1ncc(C(=O)Nc2cc(C(=O)NC)ccc2C)s1
| 1.250031 |
TQSMRLQQKINDLKPYVRHARGPIKAYGQAALDRASGAVSFAELDATHLDAMVYIENQRNPGLNLKHFRDHYYLIQALQSDGPSAFRAIFPQTCPETGQTLKHHVMADVRLHQGAPTIIITEPAVIVGARYQQLQRHNLTLEDLSESGVPLSQVAIIETQAAATSDDCVMYSLNYAIKAHKNAAQFDDIHHGLQHGTLSTESESRARTTLGALEASSSYSVMHEGAHAAFGADVLPVDFYKHGASLTQAYYLMKRPDGRMAGRVNSEGHSEAENLVQRNQAFRVKTQFSASIDGFRLQEIKRVLAAAQR
|
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
| 22.700001 | 4.643974 |
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
| -1.193735 |
RNCTIENFKREFFPIVYLIIFFVGVLGNGLSIYVFLQPYKKSTSVNVFMLNLAISNLLFISTLPFRADYYLRGSNWIFGDLACRIMSYSLYVNMYSSIYFLTVLSVVRYLAMVHPFRVTSIRSAWILCGIIWILIMASSIMLLDSEQNGSVTSCLELNLYKIAKLQTMNYIALVVGCLLPFFTLSICYLLIIRVLLKVEADLEDNWETLNDNLKVIEKAAAQVKDALTKMRAAALDAQMKDFRHGFDILVGQIDDALKLVKEAQAAAEQLKTTRNAYIQKYLVSHRKALTTIIITLIIFFLCFLPYHTLRTVHLTTWKVGLCKDRLHKALVITLALAAANACFNPLLYYFAGENFKDRLKSALRK
|
OC(=O)CCCN1C[C@H](Oc2c1cccc2NC(=O)c1ccc(cc1)OCCCCc1cc(F)ccc1Cl)C(=O)O
| 0.0029 | 8.537602 |
O=C(O)CCCN1C[C@@H](C(=O)O)Oc2c(NC(=O)c3ccc(OCCCCc4cc(F)ccc4Cl)cc3)cccc21
| 1.302388 |
SPFPLTSMDKAFITVLEMTPVLGTEIINYRDGMGRVLAQDVYAKDNLPPFPASVKDGYAVRAADGPGDRFIIGESQAGEQPTQTVMPGQVMRVTTGAPIPCGADAVVQVEDTELIRESDDGTEELEVRILVQARPGQDIRPIGHDIKRGECVLAKGTHMGPSEIGLLATVGVTEVEVNKFPVVAVMSTGNELLNPEDDLLPGKIRDSNRSTLLATIQEHGYPTINLGIVGDNPDDLLNALNEGISRADVIITSGGVSMGEKDYLKQVLDIDLHAQIHFGRVFMKPGLPTTFATLDIDGVRKIIFALPGNPVSAVVTCNLFVVPALRKMQGILDPRPTIIKARLSCDVKLDPRPEYHRCILTWHHQEPLPWAQSTGNSRLMSMRSANGLLMLPPKTEQYVELHKGEVVDVMVIGRL
|
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)CS)CC(=O)O)CCCNC(=N)N)CC(C)C)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)[NH3+])CO
| 0.149 | 6.826814 |
CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O)C(C)C
| 0.205638 |
VKDTYTDRLDDWNGIIAGNQYYDSKNDQMAKLNQELEGKVADSLSSISSQADRIYLWEKFSNYKTSANLTATYRKLEEMAKQVTNPSSRYYQDETVVRTVRDSMEWMHKHVYNSEKSIVGNWWDYEIGTPRAINNTLSLMKEYFSDEEIKKYTDVIEKFVPDPEHFRKTTDNPFKALGGNLVDMGRVKVIAGLLRKDDQEISSTIRSIEQVFKLVDQGEGFYQDGSYIDHTNVAYTGAYGNVLIDGLSQLLPVIQKTKNPIDKDKMQTMYHWIDKSFAPLLVNGELMDMSRGRSISRANSEGHVAAVEVLRGIHRIADMSEGETKQRLQSLVKTIVQSDSYYDVFKNLKTYKDISLMQSLLSDAGVASVPRTSYLSAFNKMDKTAMYNAEKGFGFGLSLFSSRTLNYEHMNKENKRGWYTSDGMFYLYNGDLSHYSDGYWPTVNPYKMPGTTETDAKRADSDTGKVLPSAFVGTSKLDDANATATMDFTNWNQTLTAHKSWFMLKDKIAFLGSNIQNTSTDTAATTIDQRKLESSNPYKVYVNDKEASLTEQEKDYPETQSVFLESSDSKKNIGYFFFKKSSISMSKALQKGAWKDINEGQSDKEVENEFLTISQAHKQNGDSYGYMLIPNVDRATFNQMIKELESSLIENNETLQSVYDAKQGVWGIVKYDDSVSTISNQFQVLKRGVYTIRKEGDEYKIAYYNPETQESAPDQEVFKKL
|
CCCCCCCCCCn1c(cc2c1cc(cc2)OS(=O)(=O)N)c1ccc(cc1)OS(=O)(=O)N
| 100 | 4 |
CCCCCCCCCCn1c(-c2ccc(OS(N)(=O)=O)cc2)cc2ccc(OS(N)(=O)=O)cc21
| -1.606573 |
SFQYPDVYRDETAIQDYHGHKVCDPYAWLEDPDSEQTKAFVEAQNKITVPFLEQCPIRGLYKERMTELYDYPKYSCHFKKGKRYFYFYNTGLQNQRVLYVQDSLEGEARVFLDPNILSDDGTVALRGYAFSEDGEYFAYGLSASGSDWVTIKFMKVDGAKELPDVLERVKFSCMAWTHDGKGMFYNAYPQQDGKSDGTETSTNLHQKLYYHVLGTDQSEDILCAEFPDEPKWMGGAELSDDGRYVLLSIREGCDPVNRLWYCDLQQESNGITGILKWVKLIDNFEGEYDYVTNEGTVFTFKTNRHSPNYRLINIDFTDPEESKWKVLVPEHEKDVLEWVACVRSNFLVLCYLHDVKNTLQLHDLATGALLKIFPLEVGSVVGYSGQKKDTEIFYQFTSFLSPGIIYHCDLTKEELEPRVFREVTVKGIDASDYQTVQIFYPSKDGTKIPMFIVHKKGIKLDGSHPAFLYGYGGFNISITPNYSVSRLIFVRHMGGVLAVANIRGGGEYGETWHKGGILANKQNCFDDFQCAAEYLIKEGYTSPKRLTINGGSNGGLLVATCANQRPDLFGCVIAQVGVMDMLKFHKYTIGHAWTTDYGCSDSKQHFEWLIKYSPLHNVKLPEADDIQYPSMLLLTADHDDRVVPLHSLKFIATLQYIVGRSRKQNNPLLIHVDTKAGHGAGKPTAKVIEEVSDMFAFIARCLNIDWIP
|
O=C(N1CCC[C@H]1C(=O)N1CCCC1)CCCN1C(=O)NC(C1=O)(c1ccccc1)c1ccccc1
| 0.041 | 7.387216 |
O=C([C@@H]1CCCN1C(=O)CCCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)N1CCCC1
| 0.5649 |
MRVLIVKTSSMGDVLHTLPALTDAQQAIPGIKFDWVVEEGFAQIPSWHAAVERVIPVAIRRWRKAWFSAPIKAERKAFREALQAKNYDAVIDAQGLVKSAALVTRLAHGVKHGMDWQTAREPLASLFYNRKHHIAKQQHAVERTRELFAKSLGYSKPQTQGDYAIAQHFLTNLPTDAGEYAVFLHATTRDDKHWPEEHWRELIGLLADSGIRIKLPWGAPHEEERAKRLAEGFAYVEVLPKMSLEGVARVLAGAKFVVSVDTGLSHLTAALDRPNITVYGPTDPGLIGGYGKNQMVCRAPGNELSQLTANAVKQFIEENAEK
|
OC[C@@H]([C@H]1O[C@@H](O[P@](=O)(O[P@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)O)O)[C@@H]([C@H]([C@@H]1O)O)F)O
| 30 | 4.522879 |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[C@@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H]2F)[C@@H](O)[C@H]1O
| -1.271366 |
TLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDARN
|
O=C(NC1CCCCC1)NC1CCCCC1
| 0.093 | 7.031517 |
O=C(NC1CCCCC1)NC1CCCCC1
| 0.336869 |
SLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLHKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFS
|
OC(=O)c1ccc(cc1)NCc1c(onc1c1c(Cl)cccc1C(F)(F)F)C1=CC=NC1
| 0.264 | 6.578396 |
O=C(O)c1ccc(NCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2C2=CC=NC2)cc1
| 0.046383 |
GLTEEQRMMIRELMDAQMKTFDTTFSHFKNFRLPGVLSREEAAKWSQVRKDLCSLKVSLQLRGEDGSVWNYKPPADSGGKEIFSLLPHMADMSTYMFKGIISFAKVISYFRDLPIEDQISLLKGAAFELSQLRFNTVFNAETGTWECGRLSYCLEDTAGGFQQLLLEPMLKFHYMLKKLQLHEEEYVLMQAISLFSPDRPGVLQHRVVDQLQEQFAITLKSYIECNRPQPAHRFLFLKIMAMLTELRSINAQHTQRLLRIQDIHPFATPLMQELFGITG
|
FC(CN(S(=O)(=O)c1ccccc1)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)(F)F
| 0.04 | 7.39794 |
O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
| 0.571775 |
MEETRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLNLVQNFQMKHEVLCRWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKAGKIQNKLTDLEILALLIAALSHDLDHRGVNNSYIQRSIMEHHHFDQCLMILNSPGNQILSGLSIEEYKTTLKIIKQAILATDLALYIKRRGEFFELIRKNQFNLEDPHQKELFLAMLMTACDLSAITKPWPIQQRIAELVATEFFDQGKNKIPSMQVGFIDAICLQLYEALTHVSEDCFPLLDGCRKNRQKWQALAEQQ
|
CCCOc1ccc(cc1c1nc(O)cc(n1)CC)S(=O)(=O)N1CC[NH+](CC1)C
| 1.45 | 5.838632 |
CCCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1-c1nc(O)cc(CC)n1
| -0.427865 |
DVSFRLSGADPSSYGMFIKDLRNALPHTEKVYNIPLLLPSVSGAGRYLLMHLFNYDGNTITVAVDVTNVYIMGYLALTTSYFFNEPAADLASQYVFRSARRKITLPYSGNYERLQIAAGKPREKIPIGLPALDTAISTLLHYDSTAAAGALLVLIQTTAEAARFKYIEQQIQERAYRDEVPSSATISLENSWSGLSKQIQLAQGNNGVFRTPTVLVDSKGNRVQITNVTSNVVTSNIQLLLNTKNI
|
O=C1CC=NC(=O)N1
| 1.4 | 5.853872 |
O=C1CC=NC(=O)N1
| -0.418095 |
MEIKLIKGPKGLGFSIAGGVGNQHIPGDNSIYVTKIIEGGAAHKDGKLQIGDKLLAVNNVCLEEVTHEEAVTALKNTSDFVYLKVAKPTGSH
|
OC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CCC(=O)N)[C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)[NH3+])CCCNC(=N)N
| 1.3 | 5.886056 |
CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]([NH3+])CCCNC(=N)N)[C@@H](C)O)C(=O)O
| -0.397462 |
HPWFFGKIPRAKAEEMLSKQRHDGAFLIRESESAPGDFSLSVKFGNDVQHFKVLRDGAGKYFLWVVKFNSLNELVDYHRSTSVSRNQQIFLRDIE
|
CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CC(=O)N)C(C)C)Cc1ccc(cc1)OP(=O)(O)O
| 2.4 | 5.619789 |
CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C)C(C)C
| -0.56816 |
GNVDLVFLFDGSMSLQPDEFQKILDFMKDVMKKLSNTSYQFAAVQFSTSYKTEFDFSDYVKWKDPDALLKHVKHMLLLTNTFGAINYVATEVFREELGARPDATKVLIIITDGEATDSGNIDAAKDIIRYIIGIGKHFQTKESQETLHKFASKPASEFVKILDTFEKLKDLFTELQKKIYVI
|
O=C(N1CCOCC1)/C=C/c1ccc(c(c1C(F)(F)F)C(F)(F)F)Sc1ccccc1OCc1cccnc1
| 0.0025 | 8.60206 |
O=C(/C=C/c1ccc(Sc2ccccc2OCc2cccnc2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1
| 1.343711 |
FACKTANGTAIPIGGGSANVYVNLAPVVNVGQNLVVDLSTQIFCHNDYPETITDYVTLQRGSAYGGVLSNFSGTVKYSGSSYPFPTTSETPRVVYNSRTDKPWPVALYLTPVSSAGGVAIKAGSLIAVLILRQTNNYNSDDFQFVWNIYANNDVVVPT
|
OC[C@H]1OC[C@H]([C@H]([C@@H]1O)O)O
| 0.913 | 6.039529 |
OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
| -0.299074 |
LRVGNRYRLGRKIGSGSFGDIYLGTDIAAGEEVAIKLECVKTKHPQLHIESKIYKMMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKYGTARYASINTHLGIEQSRRDDLESLGYVLMYFNLGSLPWQGLRISEKKMSTPIEVLCKGYPSEFATYLNFCRSLRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNML
|
Fc1ccc(cc1)c1nn(cc1c1ccnc2c1OCC[NH2+]C2)C
| 0.006 | 8.221848 |
Cn1cc(-c2ccnc3c2OCC[NH2+]C3)c(-c2ccc(F)cc2)n1
| 1.099965 |
RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVASIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
|
CCOc1ccc(nc1)C(=O)Nc1ccc(c(c1)[C@@]1(C)NC(=N)OCC1(F)F)F
| 0.184 | 6.735182 |
CCOc1ccc(C(=O)Nc2ccc(F)c([C@@]3(C)NC(=N)OCC3(F)F)c2)nc1
| 0.146895 |
AKDPMRVLKYAILGLLRKGELSGYDITSYFKEELGQFWSAKHSQIYPELKKLTDEGFITFRKKMYTLTDSGKQELHDWLIRHQPIPETVKDEFMLKAYFISSLSRQEASDLFTDQLLKRKAKLSDLQGSYEKLMASAEPMSFSSPDFGHYLVLTKALEREKNYVSWLESILAMIDED
|
OC(=O)/C=C/c1ccc(cc1)O
| 6.2 | 5.207608 |
O=C(O)/C=C/c1ccc(O)cc1
| -0.832401 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
|
Oc1ccc(cc1)/N=N\C1=C(N)N=N[C@@H]1N
| 13.3 | 4.876148 |
NC1=C(/N=N\c2ccc(O)cc2)[C@@H](N)N=N1
| -1.044893 |
NMVETEPVQGCRDFPPEAMRCRRHLFDVFHATAKTFGFEEYDAPVLESEELYIRKAGEEITEQMFNFITKGGHRVALRPEMTPSLARLLLGKGRSLLLPAKWYSIPQCWRYEAITRRREHYQWNMDIVGVKSVSAEVELVCAACWAMRSLGLSSKDVGIKVNSRKVLQTVVEQAGVTSDKFAPVCVIVDKMEKIPREEVEAQLAVLGLEPTVVDAITTTLSLKSIDEIAQRVGEEHEAVKELRQFFEQVEAYGYGDWVLFDASVVRGLAYYTGIVFEGFDREGKFRALCGGGRYDNLLTTYGSPTPIPCAGFGFGDCVIVELLQEKRLLPDIPHVVDDVVIPFDESMRPHALAVLRRLRDAGRSADIILDKKKVVQAFNYADRVGAVRAVLVAPEEWERGEVQVKMLRRGFAVPLDRLV
|
Nc1ccc2c(n1)c(O)ccc2
| 2,000 | 2.69897 |
Nc1ccc2cccc(O)c2n1
| -2.440636 |
ADRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQRTTWSDRTLAWDSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRS
|
CN[C@@H](NN(=O)=O)NCc1cnc(s1)Cl
| 1.27 | 5.896196 |
CN[C@H](NCc1cnc(Cl)s1)N[N+](=O)[O-]
| -0.390961 |
KETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV
|
O=c1ccn(c(=O)[nH]1)[C@@H]1O[C@H]([C@@H]([C@H]1O)O)C[NH+]1CCCCC1
| 172 | 3.764472 |
O=c1ccn([C@@H]2O[C@@H](C[NH+]3CCCCC3)[C@H](O)[C@H]2O)c(=O)[nH]1
| -1.757565 |
GSHMTPKDDEFYQQWQLKYPKLILREASSVSEELHKEVQEAFLTLHKHGCLFRDLVRIQGKDLLTPVSRILIGNPGCTYKYLNTRLFTVPWPVKTEAEIAAACETFLKLNDYLQIETIQALEELAAKEKDEVDIKSRAAYNVTLLNFMDPQKMPYLKEEPYFGMGKMAVSWHHDENLVDRSAVAVYSYSCEEGRDPDIWHVGFKISWDIETPGLAIPLHQGDCYFMLDDLNATHQHCVLAGSQPRFSSTHRVAECSTGTLDYILQRCQLALQNVCDDVDNDDVSLKSFEPAVLKQGEEIHNEVEFEWLRQFWFQGNRYRKCTDWWCQPMAQLEALWKKMEGVTNAVLHEVKREGLPVEQRNEILTAILASLTARQNLRREWHARCQSRIARTLPADQKPECRPYWEKDDASMPLPFDLTDIVSELRGQLLEA
|
Oc1ccc2c(c1)Oc1c(C2c2ccccc2C(=O)O)ccc(c1)O
| 3.23 | 5.490798 |
O=C(O)c1ccccc1C1c2ccc(O)cc2Oc2cc(O)ccc21
| -0.650854 |
IPRFGVKTEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWYQSTIPQ
|
CC(CN1C(=O)N(C)C(=O)C2=NC=N[C@@H]12)C
| 31 | 4.508638 |
CC(C)CN1C(=O)N(C)C(=O)C2=NC=N[C@H]21
| -1.280496 |
FEERHLKFLQQLGGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYRNLKLIMEYLPYGSLRDYLQAHAERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDQM
|
Fc1cnc(nc1)[C@@H](Oc1nc(Nc2n[nH]c(c2)C)nc(c1F)N1CCOCC1)C
| 0.00072 | 9.142668 |
Cc1cc(Nc2nc(O[C@@H](C)c3ncc(F)cn3)c(F)c(N3CCOCC3)n2)n[nH]1
| 1.690283 |
ENLYFQGASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSGG
|
Fc1ccc(cc1)S(=O)(=O)N1CCOc2c(C1)c(ccc2)Nc1ccccc1F
| 0.06 | 7.221849 |
O=S(=O)(c1ccc(F)cc1)N1CCOc2cccc(Nc3ccccc3F)c2C1
| 0.458886 |
HMALSLANYLAADSAAEALRRDVRAGLTATQKSLPPKWFYDAVGSDLFDQITRLPEYYPTRTEAQILRTRSAEIISAAGADTLVELGSGTSEKTRMLLDAMRDAELLRRFIPFDVDAGVLRSAGAAIGAEYPGIEIDAVCGDFEEHLGKIPHVGRRLVVFLGSTIGNLTPAPRAEFLSTLADTLQPGDSLLLGTDLVKDTGRLVRAYDDAAGVTAAFNRNVLAVVNRELSADFDLDAFEHVAKWNSDEERIEMWLRARTAQHVRVAALDLEVDFAAGEEMLTEVSCKFRPENVVAELAEAGLRQTHWWTDPAGDFGLSLAVR
|
OC(=O)[C@@H]([NH+]1CCCC1)Cc1[nH]cnc1
| 21 | 4.677781 |
O=C(O)[C@H](Cc1cnc[nH]1)[NH+]1CCCC1
| -1.172062 |
TRKTYTLTDYLKNTYRLKLYSLRWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNYVKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYLCDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPSEPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISNEYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLYTLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKYPLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGTFEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWEYYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQISKALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP
|
Fc1cc(F)c(cc1[C@H]1Cc2nc3c(n2C[C@@H]1[NH3+])ccc(c3)S(=O)(=O)C)F
| 0.0042 | 8.376751 |
CS(=O)(=O)c1ccc2c(c1)nc1n2C[C@H]([NH3+])[C@@H](c2cc(F)c(F)cc2F)C1
| 1.19927 |
APESAKEAYAWLAEKGDFGHFIGGAWTAPGDLFATVNPATGQTLAQVSQATQADVDAAVKAARKAQPAWAKDGAARARVLYALARLLQKHARLFAVLETLDNGKPIREARDIDVPLAQRHFYHHAGYAQLMGTEMPDRAPLGVCGQVIPWNFPLLMLAWKIAPALAMGNTVVLKPAEWTPLTALLFADICGQAGVPAGVVNIVTGDGAVGEMIVTAQVDKVAFTGSTAVGRRIREATAGTGKALSLELGGKGPYVVCDDADIDSAVEGLVDAIWFNQGQVACAGSRLLVQEGIADVFHAKLRARMDSLRIGDPLDKCIDIGAMVHPDQLARVRDMVAANTDGEVYQTAVPAGCYYPPTLISGLAPASPLMQQEIFGPVLVSTTFRTPAEAVEIANNTAYGLAASVWSENVNLALDLAPKLVAGIVWINGTNMMDAAAPFGGVRESGFGREGGWEGLAGYTRPAIATKSPAAVAAYTGDGAADGLDRTAKLYIGGKQTRPDGGYSRAVYGPKGKLLGHASLSNRKDLRNAVEAMNAASGWSRTTGHLRAQILYFIGENLSARADEFANRIKDMTGKDGKAEVAASIDRLFSAAAWADKYDGQVKGVPLRGVALAMKEPVGKIGILCPDAAPLLGLVSLMAPAIAMGNRVTLAASEAFPLAATDFYQVLDTSDVPAGVVNILTGAHADLAEPMARHLDLDAVWGLSGHAQVIEAASAGNLKRSWTGPFDPAHDHTRDILSHATEVKTIWVPYGA
|
CC(=O)Oc1ccc(cc1)N(=O)=O
| 1,290 | 2.88941 |
CC(=O)Oc1ccc([N+](=O)[O-])cc1
| -2.318548 |
SRFGVNTENEDHLAKELEDLNKWGLNIFNVAGYSHNRPLTCIMYAIFQERDLLKTFRISSDTFITYMMTLEDHYHSDVAYHNSLHAADVAQSTHVLLSTPALDAVFTDLEILAAIFAAAIHDVDHPGVSNQFLINTNSELALMYNDESVLENHHLAVGFKLLQEEHCDIFMNLTKKQRQTLRKMVIDMVLATDMSKHMSLLADLKTMVETKKVTSSGVLLLDNYTDRIQVLRNMVHCADLSNPTKSLELYRQWTDRIMEEFFQQGDKERERGMEISPMCDKHTASVEKSQVGFIDYIVHPLWETWADLVQPDAQDILDTLEDNRNWYQSMIPCQGLMEKFQFELT
|
O=C(Cc1ccc(cc1)Nc1nc(ncc1C(=O)N)c1ccccc1)NCC(C)(C)C
| 0.0083 | 8.080922 |
CC(C)(C)CNC(=O)Cc1ccc(Nc2nc(-c3ccccc3)ncc2C(N)=O)cc1
| 1.00962 |
TEKIICRDVARGYENVPIPCVNGVDGEPCPEDYKYISENCETSTMNIDRNITHLQHCTCVDDCSSSNCLCGQLSIRCWYDKDGRLLQEFNKIEPPLIFECNQACSCWRNCKNRVVQSGIKVRLQLYRTAKMGWGVRALQTIPQGTFICEYVGELISDAEADVREDDSYLFDLDEVYCIDARYYGNISRFINHLCDPNIIPVRVFMLHQDLRFPRIAFFSSRDIRTGEELGFDYGDRFWDIKSKYFTCQCGSEKCKHSAEAIALEQSRLA
|
CCCN(c1nc(N[C@@H]2CC[N@H+](CC2)C)c2c(n1)cc(c(c2)OC)OC)C
| 0.51 | 6.29243 |
CCCN(C)c1nc(NC2CC[NH+](C)CC2)c2cc(OC)c(OC)cc2n1
| -0.136944 |
GYGSWEIDPKDLTFLKELGTGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEES
|
CC[NH+](CCOc1ccc(cc1)Nc1ncc2c(n1)n(C)c(=O)c(c2)Oc1ccc(cc1)F)CC
| 7.2 | 5.142667 |
CC[NH+](CC)CCOc1ccc(Nc2ncc3cc(Oc4ccc(F)cc4)c(=O)n(C)c3n2)cc1
| -0.874033 |
AYARTLDRAVEYLLSCQKDEGYWWGPLLSNVTMEAEYVLLCHILDRVDRDRMEKIRRYLLHEQREDGTWALYPGGPPDLDTTIEAYVALKYIGMSRDEEPMQKALRFIQSQGGIESSRVFTRMWLALVGEYPWEKVPMVPPEIMFLGKRMPLNIYEFGSWARATVVALSIVMSRQPVFPLPERARVPELYETDVPPRRRGAKGGGGWIFDALDRALHGYQKLSVHPFRRAAEIRALDWLLERQAGDGSWGGIQPPWFYALIALKILDMTQHPAFIKGWEGLELYGVELDYGGWMFQASISPVWDTGLAVLALRAAGLPADHDRLVKAGEWLLDRQITVPGDWAVKRPNLKPGGFAFQFDNVYYPDVDDTAVVVWALNTLRLPDERRRRDAMTKGFRWIVGMQSSNGGWGAYDVDNTSDLPNHIPFCDFGEVTDPPSEDVTAHVLECFGSFGYDDAWKVIRRAVEYLKREQKPDGSWFGRWGVNYLYGTGAVVSALKAVGIDTREPYIQKALDWVEQHQNPDGGWGEDCRSYEDPAYAGKGASTPSQTAWALMALIAGGRAESEAARRGVQYLVETQRPDGGWDEPYYTGTGFPGDFYLGYTMYRHVFPTLALGRYKQAI
|
C=CC[N@H+](CCCCCCOc1ccc(c(c1)F)C(=O)c1ccc(cc1)Br)C
| 0.061 | 7.21467 |
C=CC[N@@H+](C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1
| 0.454284 |
RVLDVEVYSSRSKVYVAVDGTTVLEDEAREQGRGIHVIVLNQATGHVMAKRVFDTYSPHEDEAMVLFLNMVAPGRVLICTVKDEGSFHLKDTAKALLRSLGSQAGPALGWRDTWAFVGRKGGPVFGEKHSKSPALSSWGDPVLLKTDVPLSSA
|
OC[C@H]1O[C@H](Oc2ccc(cc2)N(=O)=O)[C@H]([C@H]([C@@H]1O)O)O
| 17,780 | 1.750068 |
O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1
| -3.048956 |
EHVILLNAQGVPTGTLEKYAAHTADTRLHLAFSSWLFNAKGQLLVTRRALSKKAWPGVWTNSVCGHPQLGESNEDAVIRRCRYELGVEITPPESIYPDFRYRATDPSGIVENEVCPVFAARTTSALQINDDEVMDYQWCDLADVLHGIDATPWAFSPWMVMQATNREARKRLSAFT
|
O[P@@](=O)(OP(=O)(O)O)OCC[NH+](C)C
| 0.00012 | 9.920818 |
C[NH+](C)CCO[P@@](=O)(O)OP(=O)(O)O
| 2.189139 |
GSHMTYPKYLLSPETIEALRKPTFDVWLWEPNEMLSCLEHMYHDLGLVRDFSINPVTLRRWLFCVHDNYRNNPFHNFRHCFCVAQMMYSMVWLCSLQEKFSQTDILILMTAAICHDLDHPGYNNTYQINARTELAVRYNDISPLENHHCAVAFQILAEPECNIFSNIPPDGFKQIRQGMITLILATDMARHAEIMDSFKEKMENFDYSNEEHMTLLKMILIKCCDISNEVRPMEVAEPWVDCLLEEYFMQSDREKSEGLPVAPFMDRDKVTKATAQIGFIKFVLIPMFETVTKLFPMVEEIMLQPLWESRDRYEELKRIDDAMKELQK
|
C[C@@H]1C[N@@H+](C[C@H]1c1nc(=O)c2c([nH]1)n(nc2)C(C)C)Cc1ccccc1
| 0.066 | 7.180456 |
CC(C)n1ncc2c(=O)nc([C@@H]3C[N@@H+](Cc4ccccc4)C[C@H]3C)[nH]c21
| 0.43235 |
IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVGYGDSQRPICLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV
|
COC(=O)Nc1ccc2-c3cnc([nH]3)[C@H](CCC[C@@H](CC(=O)Nc2c1)C)NC(=O)/C=C/c1cc(Cl)ccc1n1cnnn1
| 0.00069 | 9.161151 |
COC(=O)Nc1ccc2c(c1)NC(=O)C[C@@H](C)CCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1
| 1.702132 |
TPAFDKPKVELHVHLDGAIKPETILYYGKRRGIALPADTPEELQNIIGMDKPLTLPDFLAKFDYYMPAIAGCRDAIKRIAYEFVEMKAKDGVVYVEVRYSPHLLANSKVEPIPWNQAEGDLTPDEVVSLVNQGLQEGERDFGVKVRSILCCMRHQPSWSSEVVELCKKYREQTVVAIDLAGDETIEGSSLFPGHVQAYAEAVKSGVHRTVHAGEVGSANVVKEAVDTLKTERLGHGYHTLEDTTLYNRLRQENMHFEICPWSSYLTGAWKPDTEHAVIRFKNDQVNYSLNTDDPLIFKSTLDTDYQMTKKDMGFTEEEFKRLNINAAKSSFLPEDEKKELLDLLYKAYR
|
C[C@@H]([C@H](n1cnc(c1)C(=O)N)CCc1cccc(c1Cl)Cl)O
| 0.013 | 7.886056 |
C[C@H](O)[C@@H](CCc1cccc(Cl)c1Cl)n1cnc(C(N)=O)c1
| 0.884696 |
TLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFMLPDDDVQGIQSLYGPG
|
CNC(=O)[C@H](C(C)C)NC(=O)c1ccc(o1)c1ccc(cc1)CSC1=NC(=O)[C@@H]2C(=N1)CCC2
| 0.0094 | 8.026872 |
CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSC3=NC(=O)[C@H]4CCCC4=N3)cc2)o1)C(C)C
| 0.97497 |
KQYIFQLSSLNPQERIDYCHLIEKLGGLVIEKQCFDPTCTHIVVGHPLRNEKYLASVAAGKWVLHRSYLEACRTAGHFVQEEDYEWGSSSILDVLTGINVQQRRLALAAMRWRKKIQQRQESGIVEGAFSGWKVILHVDQSREAGFKRLLQSGGAKVLPGHSVPLFKEATHLFSDLGVNIAEAAAQNVYCLRTEYIADYLMQESPPHVENYCLPEAIS
|
CC[C@@H]([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)N[C@H](C(=O)O)CC(=O)O)Cc1ccc(cc1)O)CC(C)C)CCC(=O)O)[C@H](OP(=O)(O)O)C)Cc1ccccc1)Cc1ccc(cc1)O)NC(=O)[C@H](CO)[NH3+])C
| 2.1 | 5.677781 |
CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)OP(=O)(O)O
| -0.530983 |
ERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGHRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPL
|
NC(=O)[C@@H](NC(=O)c1cnc(s1)CNC(=O)c1cnn(c1)c1ccccc1C)CCC1CCCCC1
| 0.026 | 7.585027 |
Cc1ccccc1-n1cc(C(=O)NCc2ncc(C(=O)N[C@@H](CCC3CCCCC3)C(N)=O)s2)cn1
| 0.691712 |
MDTRPIGFLDSGVGGLTVVCELIRQLPHEKIVYIGDSARAPKKQIKEYTWELVNFLLTQNVKMIVFACNTATAVAWEEVKAALDIPVLGVVLPGASAAIKSTTKGQVGVIGTPMTVASDIYRKKIQLLAPSIQVRSLACPKFVPIVESNEMCSSIAKKIVYDSLAPLVGKIDTLVLGCTHYPLLRPIIQNVMGPSVKLIDSGAECVRDISVLLNYFDINGNYHQAVEHRFFTTANPEIFQEIASIWLKQKINVEHVTL
|
OC(=O)[C@H](C[C@H](C(=O)O)[NH3+])Cc1ccc2c(c1)cccc2
| 0.35 | 6.455932 |
[NH3+][C@H](C[C@H](Cc1ccc2ccccc2c1)C(=O)O)C(=O)O
| -0.032127 |
KLSEEQQHIIAILLDAHHKTYDPTYADFRDFRPPVRMSPLSMLPHLADLVSYSIQKVIGFAKMIPGFRDLTSDDQIVLLKSSAIEVIMLRSNQSFTMDDMSWDCGSQDYKYDVTDVSKAGHTLELIEPLIKFQVGLKKLNLHEEEHVLLMAICIVSPDRPGVQDAKLVEAIQDRLSNTLQTYIRCRHPPPGSHQLYAKMIQKLADLRSLNEEHSKQYRSLSFQPENSMKLTPLVLEVFG
|
C[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C\1/C[C@@H](O)C(=C)[C@@H](C1)O)CCC[C@H](c1ccc(cc1)O)O
| 0.036 | 7.443697 |
C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC[C@@H](O)c2ccc(O)cc2)C[C@H]1O
| 0.601109 |
GPLGSMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDFHFIDERGESIIVESGDPNALLKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSE
|
N#Cc1cccc(c1)c1c[nH]c(=O)c(c1)O
| 0.73 | 6.136677 |
N#Cc1cccc(-c2c[nH]c(=O)c(O)c2)c1
| -0.236794 |
RRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGAWAGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
|
CCCC[C@@H]([C@@H](NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(c1)N(S(=O)(=O)C)C)Cc1ccsc1)[NH3+]
| 0.011 | 7.958607 |
CCCC[C@H]([NH3+])[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=O)c1
| 0.931207 |
VERIVSRDIARGYERIPIPCVNAVDSEPCPSNYKYVSQNCVTSPMNIDRNITHLQYCVCIDDCSSSNCMCGQLSMRCWYDKDGRLLPEFNMAEPPLIFECNHACSCWRNCRNRVVQNGLRARLQLYRTRDMGWGVRSLQDIPPGTFVCEYVGELISDSEADVREEDSYLFDLDNDGEVYCIDARFYGNVSRFINHHCEPNLVPVRVFMAHQDLRFPRIAFFSTRLIEAGEQLGFDYGERFWDIKGKLFSCRCGSPKCRHS
|
CCNc1nc(N[C@@H]2CC[N@H+](CC2)C)c2c(n1)cc(c(c2)OC)OC
| 0.046 | 7.337242 |
CCNc1nc(NC2CC[NH+](C)CC2)c2cc(OC)c(OC)cc2n1
| 0.532863 |
VPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKNIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGA
|
N#CC1=NC=C2C(=c3cc(cnc3=N2)c2ccc(cc2)C[NH+]2CCCCC2)C1
| 0.001 | 9 |
N#CC1=NC=C2N=c3ncc(-c4ccc(C[NH+]5CCCCC5)cc4)cc3=C2C1
| 1.598822 |
SVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPVQLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLIRVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCMGGMNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLRK
|
CCN(c1nc2c(s1)c(n1cccc1)c(c(c2C(=O)O)O)I)CC
| 4 | 5.39794 |
CCN(CC)c1nc2c(C(=O)O)c(O)c(I)c(-n3cccc3)c2s1
| -0.710383 |
SPLPWCPHLVAVCPIPAAGLDVTQPCGDCGTIQENWVCLSCYQVYCGRYINGHMLQHHGNSGHPLVLSYIDLSAWCYYCQAYVHHQALLDVKNIAHQNKF
|
OC(=O)CCc1nc2ccccc2n(c1=O)C
| 65 | 4.187087 |
Cn1c(=O)c(CCC(=O)O)nc2ccccc21
| -1.486635 |
RQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSKPSNCQ
|
OCCNc1ncnc2c1c(c1ccccc1)c(o2)c1ccccc1
| 0.309 | 6.510042 |
OCCNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12
| 0.002562 |
VDFPRSRLRFKEKLGEGQFGEVHLCEVDSPQDLVSVRKGHPLLVAVKILRPDATKNARNDFLKEVKIMSRLKDPNIIRLLGVCVQDDPLCMITDYMENGDLNQFLSAHQLEDKAAPTISYPMLLHVAAQIASGMRYLATLNFVHRDLATRNCLVGENFTIKIADFGMSRNLYAGDYYRVQGRAVLPIRWMAWECILMGKFTTASDVWAFGVTLWEVLMLCRAQPFGQLTDEQVIENAGEFFRDQGRQVYLSRPPACPQGLYELMLRCWSRESEQRPPFSQLHRFLAEDALN
|
CNC(=O)CN1CN([C@@]2(C1=O)CCN(CC2)C(=O)C1=CC2=CN=N[C@H]2C=C1)c1ccccc1
| 1.41 | 5.850781 |
CNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)C3=CC4=CN=N[C@H]4C=C3)CC2)C1=O
| -0.420076 |
SVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDSPSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYDCPGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGFCYLNDIVLAIHRLVSSQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHHASPGFFPGTGTWNLPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILDSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPSLSGYLYAIKKILSWKVPTLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEHSYFSRYGPDFELDIDYFPHEDSIQKHHRRILEQLRNYADLNKLIYDYDQVYQ
|
ONC(=O)c1ccc(c(c1)NC(=O)c1ccc(cc1Cl)Cl)Cl
| 0.191 | 6.718966 |
O=C(NO)c1ccc(Cl)c(NC(=O)c2ccc(Cl)cc2Cl)c1
| 0.136499 |
EETRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLNLVQNFQMKHEVLCRWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKAGKIQNKLTDLEILALLIAALSHDLDHRGVNNSYLAQLYCHSIMEHHHFDQCLMILNSPGNQILSGLSIEEYKTTLKIIKQAILATDLALYIKRRGEFFELIRKNQFNLEDPHQKELFLAMLMTACDLSAITKPWPIQQRIAELVATEFFDKNKIPSMQVGFIDAICLQLYEALTHVSEDCFPLLDGCRKNRQKWQALAE
|
CCCOc1ccc(cc1c1nc(C(C)C)c(c(=O)[nH]1)Br)C(=O)C[N@@H+]1CC[N@H+](CC1)C
| 0.0182 | 7.739929 |
CCCOc1ccc(C(=O)C[NH+]2CC[NH+](C)CC2)cc1-c1nc(C(C)C)c(Br)c(=O)[nH]1
| 0.791017 |
EVQKPLHEQLWYHGAIPRAEVAELLVHSGDFLVRESQGKQEYVLSVLWDGLPRHFIIQSLDNLYRLEGEGFPSIPLLIDHLLSTQQPLTKKSGVVLHRAVPKDKWVLNHEDLVLGEQIGRGNFGEVFSGRLRADNTLVAVKSCRETLPPDLKAKFLQEARILKQYSHPNIVRLIGVCTQKQPIYIVMELVQGGDFLTFLRTEGARLRVKTLLQMVGDAAAGMEYLESKCCIHRDLAARNCLVTEKNVLKISDFGMSREEADGVYAASGGLRQVPVKWTAPEALNYGRYSSESDVWSFGILLWETFSLGASPYPNLSNQQTREFVEKGGRLPCPELCPDAVFRLMEQCWAYEPGQRPSFSTIYQELQSIRKRH
|
N#Cc1cc(C(=O)N)c(nc1N[C@@H]1CCCC[C@@H]1[NH3+])Nc1cccc(c1)C
| 0.0026 | 8.585027 |
Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3[NH3+])c(C#N)cc2C(N)=O)c1
| 1.332791 |
IARTIVLQESIGKGRFGEVWRGKWRGEEVAVKIFSSREERSWFREAEIYQTVMLRHENILGFIAADNKDNGTWTQLWLVSDYHEHGSLFDYLNRYTVTVEGMIKLALSTASGLAHLHMEIVGTQGKPAIAHRDLKSKNILVKKNGTCCIADLGLAVRHDSATDTIDIAGTKRYMAPEVLDDSINMKHFESFKRADIYAMGLVFWEIARRCSIGGIHEDYQLPYYDLVPSDPSVEEMRKVVCEQKLRPNIPNRWQSCEALRVMAKIMRECWYANGAARLTALRIKKTLSQLSQQ
|
Cc1cccc(n1)c1nc(Nc2ccncc2)c2c(n1)cccc2
| 0.025 | 7.60206 |
Cc1cccc(-c2nc(Nc3ccncc3)c3ccccc3n2)n1
| 0.702632 |
AASGSALIFDEEMSRYKLLWTDPACEIEVPERLTVSYEALRTHGLAQRCKAVPVRQATEQEILLAHSEEYLEAVKQTPGMNVEELMAFSKKYNDVYFHQNIYHCAKLAAGATLQLVDSVMKREVRNGMALVRPPGHHSQRSAANGFCVFNNVAFAALYAKKNYNLNRILIVDWDVHHGQGIQYCFEEDPSVLYFSWHRYEHQSFWPNLPESDYSSVGKGKGSGFNINLPWNKVGMTNSDYLAAFFHVLLPVAYEFDPELVIVSAGFDSAIGDPEGEMCALPEIFAHLTHLLMPLAAGKMCVVLEGGFNLTSLGQSVCQTVHSLLGDPTPRISGLGTACDSALESIQNVRNVQSSYWSSFKHLAQSVRTVVVPPPGVELTLPKNCQHSISESTAKEVQRIRDKHFDLTDQNILRSLGNIISVLDRMMRSDEVCNGCVVVSDLSVSVQCALQHALTEPAERVLVVYVGDGELPVKTNDGKVFLVQICTKETEDKCVNRLTLCLREGESLTAGFMQALLGLILPVAYEFNPALVLGIVEETAAKTRLMRVWGHMTCLIQGLARGRMLTLLQGYDKDLLELTVSALSGASISPLGPLRAPKPEDVEMMEKQRQRLQERWGLLRCTVSESW
|
[NH3+]CCC[NH2+]CCCCCC(C(F)(F)F)(O)O
| 1.7 | 5.769551 |
[NH3+]CCC[NH2+]CCCCCC(O)(O)C(F)(F)F
| -0.472151 |
HMMNRIKKVLVANRGEIAIRVMRACTELKIKTVAIYSQEDTGSFHRYKSDEAYLVGAGKKPIDAYLDIENIIEIAKESGADAIHPGYGFLSENIEFARRCEQEGIIFVGPKSKHLDMFGDKIKAKEQALLADIPVIVMNPKHIEVQILGDTHGNIVHLFERDCSIQRRHQKVVEVAPCNAITSELRNRICDAAVKLMKNVDYINAGTVEFLVEGDDFYFIEVNPRVQVEHTITEMITGIDIVQSQLFIADGYALHDQLVAIPKQEDIHIHGSAIQSRITTEDPLNNFMPDTGRVDTYRSTGGFGVRLDAGNGFQGTVVTPFYDSLLVKLCTWGMTFEQATRKMRRNLIEFRIRGVKTNIPFLLNVVRHPDFASGNYNTSFIDTTPELFKFPHIRDRGTKTLRYIGNVTVNGFPGIKHRDKPVYAEPRLPKIPYGSQISPGTKQILDAKGPEGVVDWVKKQEEVLLTDTTLRDAHQSLLATRVRSKDIFQIADAMAHLLPNMFSFEMWGGATFDVAYRFLNEDPWVRLETLRKQIPNVMFQMLLRGANAVGYKNYPDNVIREFVKQSAQSGVDVFRVFDSLNWIKGMEVSIDAVREAGKIVEAAICYTGDIDDDTRTKYTIDYYKDMAKELVAQGTHILGIKDMAGLLKPQAAYRLIGELKDTVDVPIHLHTHDTSGNGIYTYAAAVSAGVDIVDVASSAMSGATSQPSMTGLYYGLVNGNRQTNLDAQNSQIINHYWEDVRHYYKDFDNALNSPQTEVYIHEMPGGQYTNLQQQAIAVGLGDRWDEVKEMYTVVNQMFGDIVKVTPSSKVVGDLALFMVQNELSEEDVYEKGDTIDFPDSVIEFFMGEIGQPYGGFPEKLQKLVLKGRTPLTDRPGALMEPVNFVEVKAELKEKMGYEPTEKDVISYILYPKVFLDYQEMINKYGDVTVLDTPTFYKGMRLGETIEVELEKGKILLIKLNSIGEPIADGTRVIYFELNGQPREINIQDMNVQARRKIDTTNPEHVGATMTGSVIQVVVKKGDSVKKGDPLLITEAMKMETTIQAPFDGEVSSIYVSDGDTIESGDLLIEVNR
|
O[C@@H]1[C@@H]2O[P@](=O)(O)OC[C@H]3O[C@H]([C@@H]([C@@H]3O[P@@](=O)(OC[C@H]2O[C@H]1n1cnc2c1ncnc2N)O)O)n1cnc2c1ncnc2N
| 8 | 5.09691 |
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@@H]3[C@@H](CO[P@@](=O)(O)O[C@H]2[C@H]1O)O[C@@H](n1cnc2c(N)ncnc21)[C@@H]3O
| -0.903367 |
MVPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFAAQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLV
|
N#Cc1ccc2c(c1)c(C)c(cc2N(C(=O)CCl)C)Oc1ccccc1OCCn1ccc(=O)[nH]c1=O
| 1.8 | 5.744728 |
Cc1c(Oc2ccccc2OCCn2ccc(=O)[nH]c2=O)cc(N(C)C(=O)CCl)c2ccc(C#N)cc12
| -0.488065 |
HMHFTIQREALLKPLQLVAGVVEQTLPVLSNVLLVVEGQQLSLTGTDLEVELVGRVVLEDAAEPGEITVPARKLMDICKSLPNDVLIDIRVEEQKLLVKAGRSRFTLSTLPANDFPEGPGSLNFSIAQSKLRRLIDRTSFAMAQQDVRYYLNGMLLEVNGGTLRSVATDGHRLAMCSLDAQIPSQDRHQVIVPRKGILELARLLTEQDGEVGIVLGQHHIRATTGEFTFTSKLVDGKFPDYERVLPRGGDKLVVGDRQQLREAFSRTAILSNEKYRGIRLQLSNGLLKIQANNPEQEEAEEEVQVEYNGGNLEIGFNVSYLLDVLGVIGTEQVRFILSDSNSSALVHEADNDDSAYVVMPMRL
|
CC(C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccc(c(c1)Cl)Cl)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CCC(=O)N)CC1CCCCC1)CC(=O)O)C
| 0.099 | 7.004365 |
CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O
| 0.319462 |
MSAQVMLEEMARKYAINAVKADKEGNAEEAITNYKKAIEVLAQLVSLYRDGSTAAIYEQMINEYKRRIEVLKELI
|
O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)[NH3+])CCC(=O)O)CC(C)C)CC(C)C)CCC(=O)O)CC(C)C)CC1=NC=NC1
| 35 | 4.455932 |
CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=NC=NC1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C=O
| -1.314284 |
YPIINFTTAGATVQSYTNFIRAVRGRLTTGADVRHEIPVLPNRVGLPINQRFILVELSNHAELSVTLALDVTNAYVVGYRAGNSAYFFHPDNQEDAEAITHLFTDVQNRYTFAFGGNYDRLEQLAGNLRENIELGNGPLEEAISALYYYSTGGTQLPTLARSFIICIQMISEAARFQYIEGEMRTRIRYNRRSAPDPSVITLENSWGRLSTAIQESNQGAFASPIQLQRRNGSKFSVYDVSILIPIIALMVYRCAPPP
|
N[C@@H]1N=CN=C2C1=NC=N2
| 700 | 3.154902 |
N[C@@H]1N=CN=C2N=CN=C21
| -2.148347 |
EEHVIIQAEFYLNPDQSGEFMFDFDGDEIFHVDMAKKETVWRLEEFGRFASFEAQGALANIAVDKANLEIMTKRSNYTPITNVPPEVTVLTNSPVELREPNVLICFIDKFTPPVVNVTWLRNGKPVTTGVSETVFLPREDHLFRKFHYLPFLPSTEDVYDCRVEHWGLDEPLLKHWEFD
|
CSCC[C@@H]([C@H]([NH2+][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)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)CC(C)C)C)C)CCC(=O)N)CC(=O)O)C)CCCNC(=O)N)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)N)[NH3+])Cc1ccc(cc1)O
| 0.46 | 6.337242 |
CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]([NH3+])CCC(N)=O)[C@@H](O)[NH2+][C@@H](CCCNC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
| -0.108216 |
VPFVEDWDLVQTLGEGAGEVQLAVNRVTEEAVAVKIVDMNIKKEICINKMLNHENVVKFYGHRIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKG
|
NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCC[NH2+]C1)c1ccc(cc1)Cl
| 0.002 | 8.69897 |
NC(=O)Nc1sc(-c2ccc(Cl)cc2)cc1C(=O)N[C@H]1CCC[NH2+]C1
| 1.405838 |
SEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDPKLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGAILQSFFTKMQDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPDPALDEVRKEEVSLWDCDRKFRVKIRGIDIPVLTVFVEANIQHGQQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCVRLLYYVNLLLIDHRFLLRRGEYVLHMWQIFNADKLTSATNPDKENSMSISILLDNEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQKVTLDIKSLSAEKYDVSSQVISQLKQKLENLQNSQLPESFRVPYDPGLKAGALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDNIMITETGNLFHIDFGHILGNRVPFVLTPDFLFVMGTSKTSPHFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLVL
|
COC(=O)c1ccc2c(c1)sc(n2)NC(=O)C
| 4.2 | 5.376751 |
COC(=O)c1ccc2nc(NC(C)=O)sc2c1
| -0.723967 |
TPVWGHTQLNRLSFLETVPVVPLRVSDESSEDRPTWSLPDIENVAITHKKPNGLVDTLAYRSVRTCRWLFDTFSLYRFGSITESKVISRCLFLETVAGVPGMVGGMLRHLSSLRYMTRDKGWINTLLVEAENERMHLMTFIELRQPGLPLRVSIIITQAIMYLFLLVAYVISPRFVHRFVGYLEEEAVITYTGVMRAIDEGRLRPTKNDVPEVARVYWNLSKNATFRDLINVIRADEAEHRVVNHTFADMHEKRLQNSVNPFVVLK
|
O=Cc1c(O)c(C/C=C(/CC/C=C(/[C@@H](O)C)\C)\C)c(c(c1C)Cl)O
| 0.00048 | 9.318759 |
C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)CC/C=C(\C)[C@H](C)O
| 1.803171 |
FHVKSGLQIKKNAIIDDYKVTSQVLGLGINGKVLQIFNKRTQEKFALKMLQDCPKARREVELHWRASQCPHIVRIVDVYENLYAGRKCLLIVMECLDGGELFSRIQDRAFTEREASEIMKSIGEAIQYLHSINIAHRDVKPENLLYTSKRPNAILKLTDFGFAKETTSPYYVAPEVLGPEDKSCDMWSLGVIMYILLCGYPPFYSISPGMKTRIRMGQYEFPNPEWSEVSEEVKMLIRNLLKTEPTQRMTITEFMNHPWIMQSTKVPQTPLHTSRVLKEDKE
|
C1CC[C@@H](C[NH2+]1)NC1=Nc2ccnn2[C@@H]2C1=CC=N2
| 4.7 | 5.327902 |
C1=N[C@H]2C(=C1)C(N[C@H]1CCC[NH2+]C1)=Nc1ccnn12
| -0.755283 |
ERPTFYRQELNKTIWEVPERYQNLSPVGSGYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFTRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPP
|
CCCO[P@](=O)(OC1CC[N+](CC1)(C)C)O
| 15 | 4.823909 |
CCCO[P@@](=O)(O)OC1CC[N+](C)(C)CC1
| -1.078382 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMK
|
ClC1=C[C@@H]2C(=NC(=C2)S(=O)(=O)N2CCN(CC2)C(=O)c2ncc(cn2)c2ccncc2)C=C1
| 0.018 | 7.744728 |
O=C(c1ncc(-c2ccncc2)cn1)N1CCN(S(=O)(=O)C2=C[C@@H]3C=C(Cl)C=CC3=N2)CC1
| 0.794093 |
SVIDPSELTFVQEIGSGGLVHLGYWLNKDKVAIKTIIEEAEVMMKLSHPKLVQLYGVCLEQAPICLVFEFMEHGCLSDYLRTQRGLFAAETLLGMCLDVCEGMAYLEEACVIHRDLAARNCLVGENQVIKVSDFPVKWASPEVFSFSRYSSKSDVWSFGVLMWEVFSEGKIPYENRSNSEVVEDISTGFRLYKPRLASTHVYQIMNHCWKERPEDRPAFSRLLRQLAEIAESG
|
C[NH+](CC[C@@H](n1ncc(c1)NC(=O)c1[nH]nc2c1ccc(c2)C1=CN=NC1)c1ccccc1)C
| 0.00093 | 9.031517 |
C[NH+](C)CC[C@H](c1ccccc1)n1cc(NC(=O)c2[nH]nc3cc(C4=CN=NC4)ccc23)cn1
| 1.619027 |
Subsets and Splits
Filter Sequences by SMILES Count
Identifies sequences with a high diversity of molecular structures, which could reveal interesting patterns in molecular biology or chemistry research.