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
|
|---|---|---|---|---|---|
ASKAVILAGGLGTRLSEETIVKPKPMVEIGGKPILWHIMKMYSVHGIKDFIICCGYKGYVIKEYFANYFLHMSDVTFHMAENRMEVHHKRVEPWNVTLVDTGDSSMTGGRLKRVAEYVKDDEAFLFTYGDGVADLDIKATIDFHKAHGKKATLTATFPPGRGALDIQAGQVRSFQKGDGAMINGGFFVLNPSVIDLIDNDATTWEQEPLMTLAQQGELMAFEHPGFWQPMDTLRDKVYLEGLWEKGKAPWKTWE
|
O[C@@H]1[C@@H](CO[P@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1ccc(=N)[nH]c1=O
| 35
| 4.455932
|
N=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
| -1.314284
|
FRQENVDDYYDTGEELGSGQFAVVKKCREKSTGLQYAAKFIKKRRTKSSRRGVSREDIEREVSILKEIQHPNVITLHEVYENKTDVILILELVAGGELFDFLAEKESLTEEEATEFLKQILNGVYYLHSLQIAHFDLKPENIMLLDRNVPKPRIKIIDFGLAHKIDFGNEFKNIFGTPEFVAPEIVNYEPLGLEADMWSIGVITYILLSGASPFLGDTKQETLANVSAVNYEFEDEYFSNTSALAKDFIRRLLVKDPKKRMTIQDSLQHPWIK
|
CN[C@@H]1C[C@H]2O[C@]([C@@H]1OC)(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3C=NC1=O
| 0.0014
| 8.853872
|
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N=C4
| 1.505142
|
QISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVIPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPAP
|
OC[C@H]1O[C@@H](NC(=O)C(F)(F)F)[C@@H]([C@H]([C@@H]1O)O)O
| 75
| 4.124939
|
O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(F)(F)F
| -1.526477
|
ATVVSGQKQDRQGGERRRSQLDRDQCAYCKEKGHWAKDCPKKPRGPRGPRPQTSLL
|
O=P(=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)O)O)n1cnc2c1nc(N)[nH]c2=O)O)O)n1cnc2c1NC=N[C@@H]2N)O)O)n1ccc(nc1=O)N)O)O)n1cnc2c1NC=N[C@@H]2N)O)O)n1cnc2c1NC=N[C@@H]2N
| 0.25
| 6.60206
|
Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[C@@H]3[C@@H](CO[P@](=O)(O)O[C@@H]4[C@@H](COP(=O)=O)O[C@@H](n5cnc6c5NC=N[C@@H]6N)[C@@H]4O)O[C@@H](n4cnc5c4NC=N[C@@H]5N)[C@@H]3O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c4NC=N[C@@H]5N)[C@H](O)[C@@H]3O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O[P@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)c(=O)n1
| 0.061553
|
ATVVSGQKQDRQGGERRRSQLDRDQCAYCKEKGHWAKDCPKKPRGPRGPRPQTSLL
|
O=P(=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)O)O)n1ccc(nc1=O)N)O)O)n1cnc2c1nc(N)[nH]c2=O)O)O)n1ccc(=O)[nH]c1=O)O)O)n1ccc(=O)[nH]c1=O)O)O)n1ccc(=O)[nH]c1=O)O)O)n1ccc(=O)[nH]c1=O
| 0.17
| 6.769551
|
Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@@H](CO[P@@](=O)(O)O[C@@H]4[C@@H](CO[P@@](=O)(O)O[C@@H]5[C@@H](CO[P@@](=O)(O)O[C@@H]6[C@@H](CO[P@@](=O)(O)O[C@@H]7[C@@H](COP(=O)=O)O[C@@H](n8ccc(=O)[nH]c8=O)[C@@H]7O)O[C@@H](n7ccc(=O)[nH]c7=O)[C@@H]6O)O[C@@H](n6ccc(=O)[nH]c6=O)[C@@H]5O)O[C@@H](n5ccc(=O)[nH]c5=O)[C@@H]4O)O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@@H]3O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)c(=O)n1
| 0.168928
|
ATVVSGQKQDRQGGERRRSQLDRDQCAYCKEKGHWAKDCPKKPRGPRGPRPQTSLL
|
O=P(=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)O)O)n1cnc2c1nc(N)[nH]c2=O)O)O)n1ccc(nc1=O)N)O)O)n1ccc(nc1=O)N)O)O)n1ccc(=O)[nH]c1=O)O)O)n1ccc(nc1=O)N)O)O)n1ccc(nc1=O)N
| 0.094
| 7.026872
|
Nc1ccn([C@@H]2O[C@H](COP(=O)=O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)[C@H](O)[C@@H]3O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)[C@H](O)[C@@H]3O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)[C@H](O)[C@@H]3O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O[P@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)c(=O)n1
| 0.333891
|
ATVVSGQKQDRQGGERRRSQLDRDQCAYCKEKGHWAKDCPKKPRGPRGPRPQTSLL
|
O=P(=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(N)[nH]c2=O)O)O)n1ccc(=O)[nH]c1=O)O)O)n1ccc(nc1=O)N)O)O)n1ccc(=O)[nH]c1=O)O)O)n1cnc2c1NC=N[C@H]2N)O)O)n1ccc(=O)[nH]c1=O
| 0.095
| 7.022276
|
Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[C@@H]3[C@@H](CO[P@@](=O)(O)O[C@@H]4[C@@H](CO[P@@](=O)(O)O[C@@H]5[C@@H](COP(=O)=O)O[C@@H](n6ccc(=O)[nH]c6=O)[C@@H]5O)O[C@@H](n5cnc6c5NC=N[C@H]6N)[C@@H]4O)O[C@@H](n4ccc(=O)[nH]c4=O)[C@@H]3O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@H]2O)c(=O)n1
| 0.330945
|
TPAFDKPKVELHVHLDGAIKPETILYYGKRRGIALPADTPEELQNIIGMDKPLTLPDFLAKFDYYMPAIAGCRDAIKRIAYEFVEMKAKDGVVYVEVRYSPHLLANSKVEPIPWNQAEGDLTPDEVVSLVNQGLQEGERDFGVKVRSILCCMRHQPSWSSEVVELCKKYREQTVVAIDLAGDETIEGSSLFPGHVQAYAEAVKSGVHRTVHAGEVGSANVVKEAVDTLKTERLGHGYHTLEDTTLYNRLRQENMHFEICPWSSYLTGAWKPDTEHAVIRFKNDQVNYSLNTDDPLIFKSTLDTDYQMTKKDMGFTEEEFKRLNINAAKSSFLPEDEKKELLDLLYKAYR
|
Clc1ccc(cc1)c1nc2c(o1)c(ccc2)C/C=C(\n1cnc(c1)C(=O)N)/[C@@H](O)C
| 0.0086
| 8.065501
|
C[C@H](O)/C(=C/Cc1cccc2nc(-c3ccc(Cl)cc3)oc12)n1cnc(C(N)=O)c1
| 0.999734
|
GAGPEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNVNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTCDLKICDFGLARVADPDHDHTGFLTEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFKFDMELDDLPKEKLKELIFEETARFQPG
|
C/C=C\n1nc(c2c1nnc(c2)c1c(nn2c1cccc2)c1ccccc1)N
| 0.56
| 6.251812
|
C/C=C\n1nc(N)c2cc(-c3c(-c4ccccc4)nn4ccccc34)nnc21
| -0.162984
|
SEKLPAHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSENWNRPAQEVSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANRE
|
CC(=CCO[P@@](=O)(OP(=O)(O)O)O)C
| 520
| 3.283997
|
CC(C)=CCO[P@](=O)(O)OP(=O)(O)O
| -2.065587
|
LPAHGCRHVAIIMAGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSENWNRPAQEVSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANRE
|
CC=C(C)C
| 520
| 3.283997
|
CC=C(C)C
| -2.065587
|
LSEKLPAHGCRHVAIIMAGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSENWNRPAQEVSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANR
|
OP(=O)(OP(=O)(O)O)O
| 520
| 3.283997
|
O=P(O)(O)OP(=O)(O)O
| -2.065587
|
TRKTYTLTDYLKNTYRLKLYSLRWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNYVKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYLCDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPSEPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISNEYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLYTLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKYPLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGTFEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWEYYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQISKALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP
|
N[C@H](Cc1cc(F)c(cc1F)F)CC(=O)N1CCn2c(C1)nnc2C(F)(F)F
| 0.018
| 7.744728
|
N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
| 0.794093
|
LSPEQLVLTLLEAEPPHVLISRPSAPFTEASMMMSLTKLADKELVHMISWAKKIPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDLVLDRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMDSSRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKGMEHLLNMKCKNVVPVYDLLLEMLNA
|
N#Cc1cc(O)cc2c1oc(c2)c1ccc(cc1)O
| 0.002
| 8.69897
|
N#Cc1cc(O)cc2cc(-c3ccc(O)cc3)oc12
| 1.405838
|
SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPVKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLYDLLLEMLDAHRL
|
N#CCc1cc(O)cc2c1oc(c2)c1ccc(cc1)O
| 1.10725
| 5.955754
|
N#CCc1cc(O)cc2cc(-c3ccc(O)cc3)oc12
| -0.35278
|
LSPEQLVLTLLEAEPPHVLISRPSAPFTEASMMMSLTKLADKELVHMISWAKKIPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDLVLDRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMDSSRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKGMEHLLNMKCKNVVPVYDLLLEMLNA
|
Oc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O
| 0.0165
| 7.782516
|
O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12
| 0.818318
|
GSHSMRYFYTSVSRPGRGEPRFIAVGYVDDTQFVRFDSDAASQRMEPRAPWIEQEGPEYWDQETRNVKAQSQTDRVDLGTLRGYYNQSEDGSHTIQIMYGCDVGPDGRFLRGYRQDAYDGKDYIALNEDLRSWTAADMAAQITKRKWEAAHAAEQQRAYLEGRCVEWLRRYLENGKETLQRTDPPKTHMTHHPISDHEATLRCWALGFYPAEITLTWQRDGEDQTQDTELVETRPAGDGTFQKWAAVVVPSGEEQRYTCHVQHEGLPKPLTLRWE
|
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CCCCN)CCC(=O)O)[C@H](O)C)Cc1ccccc1)[C@H](O)C)N
| 0.186
| 6.730487
|
C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O
| 0.143885
|
LALSLTADQMVSALLDAEPPILYSESEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPVKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLYDLLLEMLDAH
|
Oc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O
| 0.246333
| 6.608477
|
O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12
| 0.065667
|
PLYSLRPEHARERLQDDSVETVTSIEQAKVEEKIQEVFSSYKFNHLVPRLVLQREKHFHYLKRGLRQLTDAYECLDASRPWLCYWILHSLELLDEPIPQIVATDVCQFLELCQSPDGGFGGGPGQYPHLAPTYAAVNALCIIGTEEAYNVINREKLLQYLYSLKQPDGSFLMHVGGEVDVRSAYCAASVASLTNIITPDLFEGTAEWIARCQNWEGGIGGVPGMEAHGGYTFCGLAALVILKKERSLNLKSLLQWVTSRQMRFEGGFQGRCNKLVDGCYSFWQAGLLPLLHRALHAQGDPALSMSHWMFHQQALQEYILMCCQCPAGGLLDKPGKSRDFYHTCYCLSGLSIAQHFGSGAMLHDVVMGVPENVLQPTHPVYNIGPDKVIQATTHFLQK
|
Clc1ccc(cc1)[C@](c1cncn1C)(c1ccc2c(c1)c(cc(=O)n2C)c1cccc(c1)Cl)N
| 0.00065
| 9.187087
|
Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C
| 1.718759
|
MKSRYTTEFHELEKIGSGEFGSVFKCVKRLDGCIYAIKRSKKPLAGSVDEQNALREVYAHAVLGQHSHVVRYFSAWAEDDHMLIQNEYCNGGSLADAISENYRIMSYFKEAELKDLLLQVGRGLRYIHSMSLVHMDIKPSNIFISKVMFKIGDLGHVTRISSPQVEEGDSRFLANEVLQENYTHLPKADIFALALTVVCAAGAEPLPRNGDQWHEIRQGRLPRIPQVLSQEFTELLKVMIHPDPERRPSAMALVKHSVL
|
OC1=CC=C2C(=c3c(=N2)cc(c2c3C(=O)NC2=O)c2ccccc2)C1
| 0.097
| 7.013228
|
O=C1NC(=O)c2c1c(-c1ccccc1)cc1c2=C2CC(O)=CC=C2N=1
| 0.325144
|
MIRKAFVMQVNPDAHEEYQRRHNPIWPELEAVLKSHGAHNYAIYLDKARNLLFAMVEIESEERWNAVASTDVCQRWWKYMTDVMPANPDNSPVSSELQEVFYLP
|
O[C@H]1[C@H](C)O[C@@H]([C@@H]([C@@H]1O)O)O
| 6,160
| 2.210419
|
C[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O
| -2.753835
|
ETHRRVRLLKHGSDKPLGFYIRDGTSVRVTASGLEKQPGIFISRLVPGGLAESTGLLAVNDEVIEVNGIEVAGKTLDQVTDMMVANSSNLIITVKPAN
|
CSCC[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)O)CS)CC(=O)O)C(C)C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1[nH]cnc1)N)CCCN=C(N)N)CCC(=O)O
| 8
| 5.09691
|
CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
| -0.903367
|
MESLTLQPIARVDGTINLPGSKSVSNRALLLAALAHGKTVLTNLLDSDDVRHMLNALTALGVSYTLSADRTRCEIIGNGGPLHAEGALELFLGNAGTAMRPLAAALCLGSNDIVLTGEPRMKERPIGHLVDALRLGGAKITYLEQENYPPLRLQGGFTGGNVDVDGSVSSQFLTALLMTAPLAPEDTVIRIKGDLVSKPYIDITLNLMKTFGVEIENQHYQQFVVKGGQSYQSPGTYLVEGDASSASYFLAAAAIKGGTVKVTGIGRNSMQGDIRFADVLEKMGATICWGDDYISCTRGELNAIDMDMNHIPDAAMTIATAALFAKGTTTLRNIYNWRVKETDRLFAMATELRKVGAEVEEGHDYIRITPPEKLNFAEIATYNDHRMAMCFSLVALSDTPVTILDPKCTAKTFPDYFEQLARISQAA
|
O[C@@H]1[C@@H](C=C(C[C@H]1O[C@](P(=O)(O)O)(C(=O)O)C)C(=O)O)OP(=O)(O)O
| 0.02
| 7.69897
|
C[C@](O[C@@H]1CC(C(=O)O)=C[C@@H](OP(=O)(O)O)[C@H]1O)(C(=O)O)P(=O)(O)O
| 0.764759
|
SAVALPRVSGGHDEHGHLEEFRTDPIGLMQRVRDELGDVGTFQLAGKQVVLLSGSHANEFFFRAGDDDLDQAKAYPFMTPIFGRRKEMLHNAALRGEQMKGHAATIEDQVRRMIADWGEAGEIDLLDFFAELTIYTSSACLIGKKFRDQLDGRFAKLYHELERGTDPLAYVDPYLPIESFRRRDEARNGLVALVADIMNGRIANPRDMLDVLIAVKATPRFSADEITGMFISMMFAGHHTSSGTASWTLIELMRHRDAYAAVIDELDELYGDGRSVSFHALRQIPQLENVLKETLRLHPPLIILMRVAKGEFEVQGHRIHEGDLVAASPAISNRIPEDFPDPHDFVPARYEQPRQEDLLNRWTWIPFGAGRHRCVGAAFAIMQIKAIFSVLLREYEFEMAQPPESYRNDHSKMVVQLAQPAAVRYRRRT
|
Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2O)O)C
| 100
| 4
|
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O
| -1.606573
|
MASRILLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF
|
O=C1NC(=O)[C@@]2(N1)C[C@H](Oc1c2cc(F)cc1)C(=O)N
| 11
| 4.958607
|
NC(=O)[C@@H]1C[C@@]2(NC(=O)NC2=O)c2cc(F)ccc2O1
| -0.99203
|
SDVVMTQTPLSLPVSLGDQASISCRSSQSLVHSNGNTYLRWYLQKPGQSPKVLIYKVSNRVSGVPDRFSGSGSGTDFTLKINRVEAEDLGVYFCSQSTHVPWTFGGGTKLEKDGGVKLDETGGGLVQPGGAMKLSCVTSGFTFGHYWMNWVRQSPEKGLEWVAQFRNKPYNYETYYSDSVKGRFTISRDDSKSSVYLQMNNLRVEDTGIYYCTGASYGMEYLGQGTSVTVS
|
O=C1C=CC2=C(C1)OC1=CC(=CCC1=C2c1ccccc1C(=O)O)O
| 0
| 12.568636
|
O=C1C=CC2=C(C1)OC1=CC(O)=CCC1=C2c1ccccc1C(=O)O
| 3.886599
|
QLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK
|
ClCCN1C(=O)O[C@]2(C1=O)C[C@]1(CC)C=CC[N@@]3[C@@H]1[C@@]1([C@H]2N(C)c2c1cc(c(c2)OC)[C@]1(C[C@H]2C[N@@](CCC4=c5c(=N[C@H]14)cccc5)C[C@](C2)(O)CC)C(=O)OC)CC3
| 0.316
| 6.500313
|
CC[C@]1(O)C[C@@H]2C[N@@](CCC3=c4ccccc4=N[C@@H]3[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@]5(C[C@]6(CC)C=CCN7CC[C@]43[C@@H]76)OC(=O)N(CCCl)C5=O)C2)C1
| -0.003675
|
AELDDLTEKIRKAHQETFPSLCQLGKYTTNSSADHRVRLDLGLWDKFSELATKCIIKIVEFAKRLPGFTGLTIADQITLLKAACLDILILRICTRYTPEQDTMTFSDGLTLNRTQMHNAGFGPLTDLVFTFANQLLPLEMDDTETGLLSAICLICGDRQDLEEPTKVDKLQEPLLEALKIYIRKRRPHMFPKILMKITDLRSISAKGAERVITLKMEIPGSMPPLIQEMLEN
|
C/C(=C\c1ccc(cc1)C(=O)O)/c1ccc2c(c1)C(C)(C)CCC2(C)C
| 0.00225
| 8.647818
|
C/C(=C\c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
| 1.373045
|
LEVLFQGPVNALVSHLLVVEPEKLYAMAVATLCDLFDREIVVTISWAKSIPGFSSLSLSDQMSVLQSVWMEVLVLGVAQRSLPLQDELAFAEDLVLDEEGARAAGLGELGAALLQLVRRLQALRLEREEYVLLKALALANSDSVHIEDAEAVEQLREALHEALLEYEAGRRRAGRLLLTLPLLRQTAGKVLAHFYGVKLEGKVPMHKLFLEMLEA
|
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]([C@H](O)C)C=O)[C@H](O)C)CC(C)C)Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)N)CCC(=O)O)CC(C)C)CC(C)C
| 0.6
| 6.221849
|
CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C=O)[C@@H](C)O)[C@@H](C)O
| -0.182192
|
EYSPNTQQGRTSIVHLFEWRWVDIALECERYLAPKGFGGVQVSPPNENVAIYNPFRPWWERYQPVSYKLCTRSGNEDEFRNMVTRCNNVGVRIYVDAVINHMCGNAVSAGTSSTCGSYFNPGSRDFPAVPYSGWDFNDGKCKTGSGDIENYNDATQVRDCRLTGLLDLALEKDYVRSKIAEYMNHLIDIGVAGFRLDASKHMWPGDIKAILDKLHNLNSNWFPAGSKPFIYQEVIDLGGEPIKSSDYFGNGRVTEFKYGAKLGTVIRKWNGEKMSYLKNWGEGWGFVPSDRALVFVDNHDNQRGHGAGGASILTFWDARLYKMAVGFMLAHPYGFTRVMSSYRWPRQFQNGNDVNDWVGPPNNNGVIKEVTINPDTTCGNDWVCEHRWRQIRNMVIFRNVVDGQPFTNWYDNGSNQVAFGRGNRGFIVFNNDDWSFSLTLQTGLPAGTYCDVISGDKINGNCTGIKIYVSDDGKAHFSISNSAEDPFIAIHAESKL
|
OCC1=C[C@H](N[C@@H]2[C@@H](C)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)OC[C@H]2O[C@@H](O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
| 0.012
| 7.920819
|
C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
| 0.906981
|
CGIVGAIAQRDVAEILLEGLRRLEYRGYDSAGLAVVDAEGHMTRLRRLGKVQMLAQAAEEHPLHGGTGIAHTRWATHGEPSEVNAHPHVSEHIVVVHNGIIENHEPLREELKARGYTFVSETDTEVIAHLVNWELKQGGTLREAVLRAIPQLRGAYGTVIMDSRHPDTLLAARSGSPLVIGLGMGENFIASDQLALLPVTRRFIFLEEGDIAEITRRSVNIFDKTGAEVKRQDIESNL
|
OC(=O)CC[C@@H](C(=O)O)N
| 15
| 4.823909
|
N[C@@H](CCC(=O)O)C(=O)O
| -1.078382
|
NNLVKTEFTNETLDKIQQTQDLLKKIPKDVLEIYSELGGEIYFTDIDLVEHKELQDLSEEEKNSMNSRGEKVPFASRFVFEKKRETPKLIINIKDYAINSEQSKEVYYEIGKGISLDIISKDKSLDPEFLNLIKSLSDDSDSSDLLFSQKFKEKLELNNKSIDINFIKENLTEFQHAFSLAFSYYFAPDHRTVLELYAPDMFEYMNKLEKGGFEKISESLKKEGVEKDRIDVLKGEKALKASGLVPEHADAFKKIARELNTYILFRPVNKLATNLIKSGVATKGLNVHGKSSDWGPVAGYIPFDQDLSKKHGQQLAVEKGNLENKKSITEHEGEIGKIPLKLDHLRIEELKENGIILKGKKEIDNGKKYYLLESNNQVYEFRISDENNEVQYKTKEGKITVLGEKFNWRNIEVMAKNVEGVLKPLTADYDLFALAPSLTEIKKQIPQKEWDKVVNTPNSLEKQKGVTNLLIKYGIERKPDSTKGTLSNWQKQMLDRLNEAVKYTGYTGGDVVNHGTEQDNEEFPEKDNEIFIINPEGEFILTKNWEMTGRFIEKNITGKDYLYYFNRSYNKIAPGNKAYIEWTDPITKAKINTIPTSAEFIKNLSSIRRSSNVGVYKDSGDKDEFAKKESVKKIAGYLSDYYNSANHIFSQEKKRKISIFRGIQAYNEIENVLKSKQIAPEYKNYFQYLKERITNQVQLLLTHQKSNIEFKLLYKQLNFTENETDNFEVFQKIID
|
O[C@@H]1C[C@H](O[C@H]1n1cnc2c1ncnc2N)CO[P@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O
| 130
| 3.886057
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)C[C@H]1O
| -1.679619
|
GSHSMRYFYTAMSRPGRGEPRFIAVGYVDDTQFVRFDSDAASPRTEPRAPWIEQEGPEYWDRNTQIFKTNTQTYRESLRNLRGYYNQSEAGSHIIQRMYGCDLGPDGRLLRGHDQSAYDGKDYIALNEDLSSWTAADTAAQITQRKWEAARVAEQLRAYLEGLCVEWLRRYLENGKETLQRADPPKTHVTHHPVSDHEATLRCWALGFYPAEITLTWQRDGEDQTQDTELVETRPAGDRTFQKWAAVVVPSGEEQRYTCHVQHEGLPKPLTLRWEP
|
OC[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)CCC(=O)O)CCC(=O)N)CCC(=O)O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)N)C)CC(C)C
| 3.1
| 5.508638
|
CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C)C(C)C
| -0.639417
|
SVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF
|
O=C(c1ccc(cc1)C(=O)c1c(O)ccc(c1F)[C@@H]1NCCCC1(C)C)N[C@@H]1CCCNC[C@H]1NC(=O)c1ccncc1
| 3.066667
| 5.513333
|
CC1(C)CCCN[C@H]1c1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CCCNC[C@H]3NC(=O)c3ccncc3)cc2)c1F
| -0.636407
|
FLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF
|
O=C(c1ccc(cc1)C(=O)c1cc(ccc1O)N1CCCCC1)N[C@@H]1CCCNC[C@H]1NC(=O)c1ccncc1
| 0.165333
| 6.78164
|
O=C(N[C@@H]1CCCNC[C@H]1NC(=O)c1ccncc1)c1ccc(C(=O)c2cc(N3CCCCC3)ccc2O)cc1
| 0.176678
|
ESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKEIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGLAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF
|
CN(c1ccc(c(c1)C(=O)c1ccc(cc1)C(=O)N[C@@H]1CCCNC[C@H]1NC(=O)c1ccncc1)O)C
| 0.021333
| 7.670941
|
CN(C)c1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CCCNC[C@H]3NC(=O)c3ccncc3)cc2)c1
| 0.74679
|
SELDQLRQEAEQLKNQIRDARKACADATLSQITNNIDPVGRIQMRTRRTLRGHLAKIYAMHWGTDSRLLVSASQDGKLIIWDSYTTNKVHAIPLRSSWVMTCAYAPSGNYVACGGLDNICSIYNLKTREGNVRVSRELAGHTGYLSCCRFLDDNQIVTSSGDTTCALWDIETGQQTTTFTGHTGDVMSLSLAPDTRLFVSGACDASAKLWDVREGMCRQTFTGHESDINAICFFPNGNAFATGSDDATCRLFDLRADQELMTYSHDNIICGITSVSFSKSGRLLLAGYDDFNCNVWDALKADRAGVLAGHDNRVSCLGVTDDGMAVATGSWDSFLKIWN
|
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C=O)Cc1ccc(cc1)O)CC(C)C)[C@H](CC)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](CO)N)CCCCN)C
| 0.47
| 6.327902
|
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC(=O)O)[C@@H](C)CC
| -0.114204
|
AGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNFEPRATDKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKKVREADLVIFQFPLYWFSVPAILKGWMDRVLCQGFAFDIPGFYDSGLLQGKLALLSVTTGGTAEMYTKTGVNGDSRYFLWPLQHGTLHFCGFKVLAPQISFAPEIASEEERKGMVAAWSQRLQTIWKEEPIPCTAHWHFGQ
|
NC(=O)c1cc(N2CC2)c(cc1N(=O)=O)N(=O)=O
| 1
| 6
|
NC(=O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
| -0.324415
|
HIEGYECQPIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAKALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVFNEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDGLKNQKFFDELRMNYIKELDRIIACKRKNPTSCSRRFYQLTKLLDSVQPIARELHQFTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHT
|
NCCCC[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)[C@H](O)C)CC(C)C)CC(C)C)CCC(=O)N)CC(C)C)CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1[nH]cnc1)N)CCCCN
| 39
| 4.408936
|
CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O
| -1.344413
|
IEDFILHKMLGKGSFGKVFLAEFKKTNQFFAIKALKKDVVLMDDDVECTMVEKRVLSLAWEHPFLTHMFCTFQTKENLFFVMEYLNGGDLMYHIQSCHKFDLSRATFYAAEIILGLQFLHSKGIVYRDLKLDNILLDKDGHIKIADFGMCKENMLGDAKTNTFCGTPDYIAPEILLGQKYNHSVDWWSFGVLLYEMLIGQSPFHGQDEEELFHSIRMDNPFYPRWLEKEAKDLLVKLFVREPEKRLGVRGDIRQHPLFREINWEELERKEIDPQNMFRNFSF
|
CN[C@@H]1C[C@H]2O[C@]([C@@H]1OC)(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3C=NC1=O
| 0.0085
| 8.070581
|
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N=C4
| 1.002991
|
HYANQLMLSEWLIDVPSDLGQEWIVVVCPVGKRALIVASRGSTSAYTKSGYCVNRFSSLLPGGNRRNSTAKDYTILDCIYNEVNQTYYVLDVMCWRGHPFYDCQTDFRFYWMHSKLPEEEGLGEKTKLNPFKFVGLKNFPCTPESLCDVLSMDFPFEVDGLLFYHKQTHYSPGSTPLVGWLRPYMVSDVLGVAVPAGPLTTKPD
|
Nc1[nH]c(=O)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO[P@@](=O)(O[P@@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1CN(c2c1[nH]c(nc2=O)N(C)C)C)O)O)O
| 1.12
| 5.950782
|
CN(C)c1nc(=O)c2c([nH]1)N([C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]1O)CN2C
| -0.355968
|
EFLGDGGDVSFSTRGTQNWTVERLLQAHRQLEERGYVFVGYHGTFLEAAQSIVFGGVRARSQDLDAIWRGFYIAGDPALAYGYAQDQEPDARGRIRNGALLRVYVPRSSLPGFYRTSLTLAAPEAAGEVERLIGHPLPLRLDAITGPEEEGGRLETILGWPLAERTVVIPSAIPTDPRNVGGDLDPSSIPDKEQAISALPDYAS
|
CN(CC(=O)Nc1ccc2c(c1)c1ccccc1c(=O)[nH]2)C
| 0.14
| 6.853872
|
CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1
| 0.222984
|
ALLRILKETEFKKIKVLGSGAFGTVYKGLWIPVKIPVAIKELREKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMSNFYRALMDEVVDADEYLI
|
Fc1cccc(c1)COc1ccc(cc1Cl)Nc1ncnc2c1cc(cc2)c1ccc(o1)CNCCS(=O)(=O)C
| 0.003
| 8.522879
|
CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
| 1.292949
|
QISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPA
|
OC[C@H]1O[C@@H](c2nc3c([nH]2)cccc3)[C@@H]([C@H]([C@@H]1O)O)O
| 8.8
| 5.055517
|
OC[C@H]1O[C@@H](c2nc3ccccc3[nH]2)[C@H](O)[C@@H](O)[C@@H]1O
| -0.929903
|
QISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPA
|
OC[C@H]1O[C@@H](c2nc3c(s2)cccc3)[C@@H]([C@H]([C@@H]1O)O)O
| 76
| 4.119186
|
OC[C@H]1O[C@@H](c2nc3ccccc3s2)[C@H](O)[C@@H](O)[C@@H]1O
| -1.530165
|
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
|
CC(CN(S(=O)(=O)c1ccccc1)C[C@H]1CNC[C@@H]1CN(C(=O)COc1c(C)cccc1C)Cc1ccccc1)C
| 1.5
| 5.823909
|
Cc1cccc(C)c1OCC(=O)N(Cc1ccccc1)C[C@H]1CNC[C@@H]1CN(CC(C)C)S(=O)(=O)c1ccccc1
| -0.437303
|
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
|
CC(C[C@H](S(=O)(=O)c1ccc(cc1)F)C[C@H]([C@H](Cc1cccc(c1)Br)NC(=O)COc1c(C)cccc1C)O)C
| 0.045
| 7.346787
|
Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1cccc(Br)c1)[C@H](O)C[C@H](CC(C)C)S(=O)(=O)c1ccc(F)cc1
| 0.538982
|
VQPTPADHFTFGLWTVGWTGADPFGVATRKNLDPVEAVHKLAELGAYGITFHDNDLIPFDATEAEREKILGDFNQALKDTGLKVPMVTTNLFSHPVFKDGGFTSNDRSIRRFALAKVLHNIDLAAEMGAETFVMWGGREGSEYDGSKDLAAALDRMREGVDTAAGYIKDKGYNLRIALEPKPNEPRGDIFLPTVGHGLAFIEQLEHGDIVGLNPETGHEQMAGLNFTHGIAQALWAEKLFHIDLNGQRGIKYDQDLVFGHGDLTSAFFTVDLLENGFPNGGPKYTGPRHFDYKPSRTDGYDGVWDSAKANMSMYLLLKERALAFRADPEVQEAMKTSGVFELGETTLNAGESAADLMNDSASFAGFDAEAAAERNFAFIRLNQLAIEHLLGSR
|
OC[C@H]1S[C@H](O)[C@@H]([C@H]([C@@H]1O)O)O
| 33,000
| 1.481486
|
OC[C@H]1S[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
| -3.221139
|
EDHLAKELEDLNKWGLNIFNVAGYSHNRPLTCIMYAIFQERDLLKTFRISSDTFITYMMTLEDHYHSDVAYHNSLHAADVAQSTHVLLSTPALDAVFTDLEILAAIFAAAIHDVDHPGVSNQFLINTNSELALMYNDESVLENHHLAVGFKLLQEEHCDIFMNLTKKQRQTLRKMVIDMVLATDMSKHMSLLADLKTMVETKKVTSSGVLLLDNYTDRIQVLRNMVHCADLSNPTKSLELYRQWTDRIMEEFFQQGDKERERGMEISPMCDKHTASVEKSQVGFIDYIVHPLWETWADLVQPDAQDILDTLEDNRNWYQSMIP
|
COc1ccc(cc1OC1CCCC1)[C@H](NOC(=O)N)C
| 0.96
| 6.017729
|
COc1ccc([C@@H](C)NOC(N)=O)cc1OC1CCCC1
| -0.313049
|
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
|
OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)CCC(=O)O)C)C)O)CC(C)C)CC(=O)N)C(C)C)CCC(=O)O)NC(=O)[C@H](CC1=CN=C2[C@H]1C=CC=C2)NC(=O)[C@H](CC1=CN=C2C1=CC=CC2)N
| 0.00003
| 10.522879
|
CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CN=C2C=CC=C[C@@H]12)NC(=O)[C@@H](N)CC1=CN=C2CC=CC=C12)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
| 2.575107
|
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
|
OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)CCC(=O)O)C)C)O)CC(C)C)CC(=O)N)C(C)C)CCC(=O)O)NC(=O)[C@H](CC1=c2ccccc2=NC1)NC(=O)[C@H](CC1=c2ccccc2=NC1)N
| 0.00003
| 10.522879
|
CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=c2ccccc2=NC1)NC(=O)[C@@H](N)CC1=c2ccccc2=NC1)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
| 2.575107
|
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
|
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]([C@H](CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)CCC(=O)O)C)C(C)C)O)CC(C)C)CC(=O)N)C(C)C)CCC(=O)O)CO)[C@H](CC)C)CCC(=O)O)CCC(=O)O)[C@H](O)C)N
| 0.04
| 7.39794
|
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)C(C)C
| 0.571775
|
IFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAKALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVFNEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDGLKNQKFFDELRMNYIKELDRIIACKRKNPTSCSRRFYQLTKLLDSVQPIARELHQFAFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHT
|
O=C1[C@@H]2[C@@H]3CC[C@H]([C@@H]2C(=O)N1c1ccc(c2c1cccc2)N(=O)=O)CC3
| 0.0005
| 9.30103
|
O=C1[C@H]2[C@H]3CC[C@H](CC3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
| 1.791806
|
LQLNQQQKELVQILLGAHTRHVGPLFDQFVQFKPPAYLFMHHRPFQPRGPVLPLLTHFADINTFMVQQIIKFTKDLPLFRSLTMEDQISLLKGAAVEILHISLNTTFCLQTENFFCGPLCYKMEDAVHAGFQYEFLESILHFHKNLKGLHLQEPEYVLMAATALFSPDRPGVTQREEIDQLQEEMALILNNHIMEQQSRLQSRFLYAKLMGLLADLRSINNAYSYELQRLEE
|
O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C)C
| 0.25
| 6.60206
|
C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC2
| 0.061553
|
QQYECVAEIGEGAYGKVFKARDLKNGGRFVALKRVRVQTGEEGMPLSTIREVAVLRHLETFEHPNVVRLFDVCTVSRETKLTLVFEHVDQDLTTYLDKVPEPGVPTETIKDMMFQLLRGLDFLHSHRVVHRDLKPQNILVTSSGQIKLADFGLARIYSFQMALTSVVVTLWYRAPEVLLQSSYATPVDLWSVGCIFAEMFRRKPLFRGSSDVDQLGKILDVIGLPGEEDWPRDVALPRQAFHAQPIEKFVTDIDELGKDLLLKCLTFNPAKRISAYSALSHPYFQDLER
|
Oc1ccc2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O
| 0.85
| 6.070581
|
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12
| -0.279167
|
DFNNLTKGLCTINSWHIYGKDNAVRIGEDSDVLVTREPYVSCDPDECRFYALSQGTTIRGKHSNGTIHDRSQYRALISWPLSSPPTVYNSRVECIGWSSTSCHDGKTRMSICISGPNNNASAVIWYNRRPVTEINTWARNILRTQESECVCHNGVCPVVFTDGSATGPAETRIYYFKEGKILKWEPLAGTAKHIEECSCYGERAEITCTCRDNWQGSNRPVIRIDPVAMTHTSQYICSPVLTDNPRPNDPTVGKCNDPYPGNNNNGVKGFSYLDGVNTWLGRTISIASRSGYEMLKVPNALTDDKSKPTQGQTIVLNTDWSGYSGSFMDYWAEGECYRACFYVELIRGRPKEDKVWWTSNSIVSMCSSTEFLGQWDWPDGAKIEYFL
|
COC(=O)[C@@H]1C[C@@H](N[C@H]1[C@@H](NC(=O)C)CC(C)C)C(=O)O
| 0.041
| 7.387216
|
COC(=O)[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O
| 0.5649
|
NVAELKKSFNRHLHFTLVKDRNVATTRDYYFALAHTVRDHLVGRWIRTQQHYYDKCPKRVYYLSLEFYMGRTLQNTMINLGLQNACDEAIYQLGLDIEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEYGIFNQKIRDGWQVEEADDWLRYGNPWEKSRPEFMLPVHFYGKVEHTNTGTKWIDTQVVLALPYDTPVPGYMNNTVNTMRLWSARAPYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKASKFGSTRGAATVFDAFPDQVAIQLNDTHPALAIPELMRIFVDIEKLPWSKAWELTQKTFAYTNHTVLPEALERWPVDLVEKLLPRHLEIIYEINQKHLDRIVALFPKDVDRLRRMSLIEEEGSKRINMAHLCIVGSHAVNGVAKIHSDIVKTKVFKDFSELEPDKFQNKTNGITPRRWLLLCNPGLAELIAEKIGEDYVKDLSQLTKLHSFLGDDVFLRELAKVKQENKLKFSQFLETEYKVKINPSSMFDVQVKRIHEYKRQLLNCLHVITMYNRIKKDPKKLFVPRTVIIGGKAAPGYHMAKMIIKLITSVADVVNNDPMVGSKLKVIFLENYRVSLAEKVIPATDLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENLFIFGMRIDDVAALDKKGYEAKEYYEALPELKLVIDQIDNGFFSPKQPDLFKDIINMLFYHDRFKVFADYEAYVKCQDKVSQLYMNPKAWNTMVLKNIAASGKFSSDRTIKEYAQNIWNVEPSDLKISLSN
|
OCCN(C(=O)CNC(=O)[C@@H]1C=c2c(=N1)ccc(c2)Cl)C1CCCC1
| 0.3135
| 6.503762
|
O=C(NCC(=O)N(CCO)C1CCCC1)[C@@H]1C=c2cc(Cl)ccc2=N1
| -0.001464
|
NVAELKKSFNRHLHFTLVKDRNVATTRDYYFALAHTVRDHLVGRWIRTQQHYYDKCPKRVYYLSLEFYMGRTLQNTMINLGLQNACDEAIYQLGLDIEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEYGIFNQKIRDGWQVEEADDWLRYGNPWEKSRPEFMLPVHFYGKVEHTNTGTKWIDTQVVLALPYDTPVPGYMNNTVNTMRLWSARAPYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKASKFGSTRGAATVFDAFPDQVAIQLNDTHPALAIPELMRIFVDIEKLPWSKAWELTQKTFAYTNHTVLPEALERWPVDLVEKLLPRHLEIIYEINQKHLDRIVALFPKDVDRLRRMSLIEEEGSKRINMAHLCIVGSHAVNGVAKIHSDIVKTKVFKDFSELEPDKFQNKTNGITPRRWLLLCNPGLAELIAEKIGEDYVKDLSQLTKLHSFLGDDVFLRELAKVKQENKLKFSQFLETEYKVKINPSSMFDVQVKRIHEYKRQLLNCLHVITMYNRIKKDPKKLFVPRTVIIGGKAAPGYHMAKMIIKLITSVADVVNNDPMVGSKLKVIFLENYRVSLAEKVIPATDLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENLFIFGMRIDDVAALDKKGYEAKEYYEALPELKLVIDQIDNGFFSPKQPDLFKDIINMLFYHDRFKVFADYEAYVKCQDKVSQLYMNPKAWNTMVLKNIAASGKFSSDRTIKEYAQNIWNVEPSDLKISLSN
|
OCCN(C(=O)CNC(=O)C1=C[C@@H]2C(=N1)C=CC(=C2)Cl)C1CCCC1
| 0.3135
| 6.503762
|
O=C(NCC(=O)N(CCO)C1CCCC1)C1=C[C@H]2C=C(Cl)C=CC2=N1
| -0.001464
|
QEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWYQSTIP
|
COc1cc(ccc1OC(F)F)c1ccc(=O)[nH]n1
| 0.39
| 6.408936
|
COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F
| -0.062255
|
NEDHLAKELEDLNKWGLNIFNVAGYSHNRPLTCIMYAIFQERDLLKTFRISSDTFITYMMTLEDHYHSDVAYHNSLHAADVAQSTHVLLSTPALDAVFTDLEILAAIFAAAIHDVDHPGVSNQFLINTNSELALMYNDESVLENHHLAVGFKLLQEEHCDIFMNLTKKQRQTLRKMVIDMVLATDMSKHMSLLADLKTMVETKKVTGVLLLDNYTDRIQVLRNMVHCADLSNPTKSLELYRQWTDRIMEEFFQQGDKERERGMEISPMCDKHTASVEKSQVGFIDYIVHPLWETWADLVQPDAQDILDTLEDNRNWYQSMIP
|
CCCc1nn(c2c1[nH]c(nc2=O)c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC1)C)C
| 20
| 4.69897
|
CCCc1nn(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)[nH]c12
| -1.158478
|
EDHLAKELEDLNKWGLNIFNVAGYSHNRPLTCIMYAIFQERDLLKTFRISSDTFITYMMTLEDHYHSDVAYHNSLHAADVAQSTHVLLSTPALDAVFTDLEILAAIFAAAIHDVDHPGVSNQFLINTNSELALMYNDESVLENHHLAVGFKLLQEEHCDIFMNLTKKQRQTLRKMVIDMVLATDMSKHMSLLADLKTMVETKKVTSSGVLLLDNYTDRIQVLRNMVHCADLSNPTKSLELYRQWTDRIMEEFFQQGDKERERGMEISPMCDKHTASVEKSQVGFIDYIVHPLWETWADLVQPDAQDILDTLEDNRNWYQSMIP
|
CCOc1ccc(cc1c1nc(=O)c2n([nH]1)c(CCC)nc2C)S(=O)(=O)N1CCN(CC1)CC
| 3.8
| 5.420217
|
CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12
| -0.696102
|
EEETRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLNLVQNFQMKHEVLCRWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKAGKIQNKLTDLEILALLIAALSHDLDHPGVSNQFLINTNSELALMYNDESVLEHHHFDQCLMILNSPGNQILSGLSIEEYKTTLKIIKQAILATDLALYIKRRGEFFELIRKNQFNLEDPHQKELFLAMLMTACDLSAITKPWPIQQRIAELVATEFFDQGDRERKELNIEPTDLMNREKKNKIPSMQVGFIDAICLQLYEALTHVSEDCFPLLDGCRKNRQKWQALAE
|
O=C1N(C)CC(=O)N2[C@@H]1C[C@@H]1C(=Nc3c1cccc3)[C@H]2c1ccc2c(c1)OCO2
| 0.004133
| 8.383699
|
CN1CC(=O)N2[C@H](C[C@@H]3C(=Nc4ccccc43)[C@H]2c2ccc3c(c2)OCO3)C1=O
| 1.203725
|
ALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLYDLLLEMLDAHRLHA
|
Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(cc1)OCCN1C[C@@H]([C@H](C1)C)C
| 0.0005
| 9.30103
|
C[C@H]1CN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C[C@@H]1C
| 1.791806
|
ALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLYDLLLEMLDAHRLHA
|
Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(cc1)OCCN1C[C@H]([C@@H](C1)C)C
| 0.0004
| 9.39794
|
C[C@@H]1CN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C[C@H]1C
| 1.853933
|
ALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLYDLLLEMLDAHRLHA
|
Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(cc1)OC[C@H](N1CCCC1)C
| 0.0017
| 8.769551
|
C[C@H](COc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1)N1CCCC1
| 1.451086
|
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
|
N#Cc1ccc(cc1)N(n1cnnc1)Cc1ccc(cc1)OS(O)(O)N
| 0.065
| 7.187087
|
N#Cc1ccc(N(Cc2ccc(OS(N)(O)O)cc2)n2cnnc2)cc1
| 0.436601
|
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
|
N#Cc1ccc(cc1)N(n1cnnc1)Cc1ccc(c(c1)Br)OS(O)(O)N
| 0.348333
| 6.458005
|
N#Cc1ccc(N(Cc2ccc(OS(N)(O)O)c(Br)c2)n2cnnc2)cc1
| -0.030798
|
ALSLTADQMVSALLDAEPPILYSESMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMPLYDLLLEMLDAHR
|
OC1=C[C@@H]2C(=C(c3ccc(cc3)N3CC[N@]4[C@H](C3)CCCC4)N(C=C2)c2ccccc2)C=C1
| 0.049733
| 7.303352
|
OC1=C[C@H]2C=CN(c3ccccc3)C(c3ccc(N4CCN5CCCC[C@H]5C4)cc3)=C2C=C1
| 0.511137
|
ALSLTADQMVSALLDAEPPILYSESMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLPLYDLLLEMLDAHR
|
Oc1ccc2c(c1)CCN([C@@H]2c1ccc(cc1)N1CC[N@]2[C@H](C1)CCCC2)c1ccccc1
| 0.049733
| 7.303352
|
Oc1ccc2c(c1)CCN(c1ccccc1)[C@@H]2c1ccc(N2CCN3CCCC[C@H]3C2)cc1
| 0.511137
|
APSFPFSRASGPEPPAEFAKLRATNPVSQVKLFDGSLAWLVTKHKDVCFVATSEKLSKVRTRQGFPELGAGGKQAAKAKPTFVDMDPPEHMHQRSMVEPTFTPEAVKNLQPYIQRTVDDLLEQMKQKGCANGPVDLVKEFALPVPSYIIYTLLGVPFNDLEYLTQQNAIRTNGSSTARQASAANQELLDYLAILVEQRLVEPKDDIISKLCTEQVKPGNIDKSDAVQIAFLLLVAGNATMVNMIALGVATLAQHPDQLAQLKANPSLAPQFVEELCRYHTASALAIKRTAKEDVMIGDKLVRANEGIIASNQSANRDEEVFENPDEFNMNRKWPPQDPLGFGFGDHRCIAEHLAKAELTTVFSTLYQKFPDLKVAVPLGKINYTPLNRDVGIVDLPVIF
|
O[C@@H]1[C@H](O)[C@H](O[C@H]1N1CC=CC(=C1)C(=O)O)CO[P@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O
| 70
| 4.154902
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](N3C=C(C(=O)O)C=CC3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
| -1.507268
|
GVCWIYYPDGGSLVGEVNEDGEMTGEKIAYVYPDERTALYGKFIDGEMIEGKLATLMSTEEGRPHFELMPGNSVYHFDKSTSSCISTNALLPDPYESERVYVAESLISSAGEGLFSKVAVGPNTVMSFYNGVRITHQEVDSRDWALNGNTLSLDEETVIDVPEPYNHVSKYCASLGHKANHSFTPNCIYDMFVHPRFGPIKCIRTLRAVEADEELTVAYGYDHSPPGKSGPEAPEWYQVELKAFQATQQK
|
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC=O)CCCCN)CCCCNC)CO)NC(=O)[C@H](CC(C)C)N
| 0.2
| 6.69897
|
CNCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC=O
| 0.12368
|
GSHSMRYFYTAMSRPGRGEPRFIAVGYVDDTQFVRFDSDAASPRMAPRAPWIEQEGPEYWDRETQISKTNTQTYRESLRNLRGYYNQSEAGSHTLQRMYGCDVGPDGRLLRGHDQSAYDGKDYIALNEDLSSWTAADTAAQITQRKWEAAREAEQWRAYLEGLCVEWLRRYLENGKETLQRADPPKTHVTHHPISDHEATLRCWALGFYPAEITLTWQRDGEDQTQDTELVETRPAGDRTFQKWAAVVVPSGEEQRYTCHVQHEGLPKPLTLRWEP
|
NCCCC[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)N[C@H](C(=O)O)Cc1ccc(cc1)O)[C@H](O)C)CO)CCCN=C(N)N)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N)CCC(=O)O
| 0.2
| 6.69897
|
CC(C)C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O
| 0.12368
|
GSHSMRYFYTAMSRPGRGEPRFIAVGYVDDTQFVRFDSDAASPRMAPRAPWIEQEGPEYWDRETQISKTNTQTYRESLRNLRGYYNQSEAGSHTLQRMYGCDVGPDGRLLRGHDQSAYDGKDYIALNEDLSSWTAADTAAQITQRKWEAAREAEQWRAYLEGLCVEWLRRYLENGKETLQRADPPKTHVTHHPISDHEATLRCWALGFYPAEITLTWQRDGEDQTQDTELVETRPAGDRTFQKWAAVVVPSGEEQRYTCHVQHEGLPKPLTLRWEP
|
OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)C(C)C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)N)CC(C)C
| 0.07
| 7.154902
|
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C
| 0.415968
|
MPPITQQATVTAWLPQVDASQITGTISSLESFTNRFYTTTSGAQASDWIASEWQALSASLPNASVKQVSHSGYNQKSVVMTITGSEAPDEWIVIGGHLDSTIGSHTNEQSVAPGADDDASGIAAVTEVIRVLSENNFQPKRSIAFMAYAAEEVGLRGSQDLANQYKSEGKNVVSALQLDMTNYKGSAQDVVFITDYTDSNFTQYLTQLMDEYLPSLTYGFDTCGYACSDHASWHNAGYPAAMPFESKFNDYNPRIHTTQDTLANSDPTGSHAKKFTQLGLAYAIEMGSATG
|
O[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)[C@@H](Cc1ccccc1)N
| 0.0016
| 8.79588
|
CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O
| 1.467965
|
GPLGSMALRACGLIIFRRCLIPKVDNNAIEFLLLQASDGIHHWTPPKGHVEPGEDDLETALRATQEEAGIEAGQLTIIEGFKRELNYVARNKPKTVIYWLAEVKDYDVEIRLSHEHQAYRWLGLEEACQLAQFKEMKAALQEGHQFLCSIEAL
|
O[C@@H]1[C@@H](CO[P@@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1NC=N[C@@H]2N
| 50
| 4.30103
|
N[C@H]1N=CNc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
| -1.413589
|
LNSLDKIKQNGVVRIGVFGDKPPFGYVDEKGNNQGYDIALAKRIAKELFGDENKVQFVLVEAANRVEFLKSNKVDIILANFTQTPQRAEQVDFCSPYMKVALGVAVPKDSNITSVEDLKDKTLLLNKGTTADAYFTQNYPNIKTLKYDQNTETFAALMDKRGDALSHDNTLLFAWVKDHPDFKMGIKELGNKDVIAPAVKKGDKELKEFIDNLIIKLGQEQFFHKAYDETLKAHFGDDVKADDVVIEG
|
N[C@H](C(=O)O)CS
| 0.12
| 6.920819
|
N[C@@H](CS)C(=O)O
| 0.265902
|
PMILGYWDIRGLAHAIRLLLEYTDSSYEEKKYTMGDAPDYDRSQWLNEKFKLGLDFPNLPYLIDGAHKITQSNAILCYIARKHNLCGETEEEKIRVDILENQTMDNHMQLGMICYNPEFEKLKPKYLEELPEKLKLYSEFLGKRPWFAGNKITFVDFLVYDVLDLHRIFEPKCLDAFPNLKDFISRFEGLEKISAYMKSSRFLPRPVFSKMAVWGNK
|
SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
| 2.4
| 5.619789
|
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
| -0.56816
|
PLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLH
|
CN(CCCn1cc(c2c1cccc2)C1=C(C(=O)NC1=O)C1=CN=C2[C@@H]1C=CC=C2)C
| 0.15
| 6.823909
|
CN(C)CCCn1cc(C2=C(C3=CN=C4C=CC=C[C@H]34)C(=O)NC2=O)c2ccccc21
| 0.203776
|
HMEELQKSIGHKPEPTDEEWELIKTVTEAHVATNAQGSHWKQKRKFLPEDIGVDLEAFSHFTKIITPAITRVVDFAKKLPMFCELPCEDQIILLKGCCMEIMSLRAAVRYDPESETLTLNGEMAVTRGQLKNGGLGVVSDAIFDLGMSLSSFNLDDTEVALLQAVLLMSSDRPGLACVERIEKYQDSFLLAFEHYINYRKHHVTHFWPKLLMKVTDLRMIGACHASRFLHMKVECPTELFPPLFLEVFE
|
OC(=O)[C@H](Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)O)N
| 0.00006
| 10.221848
|
N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
| 2.382123
|
SHMEELQKSIGHKPEPTDEEWELIKTVTEAHVATNAQGSHWKQKRKFLPEDIGVDLEAFSHFTKIITPAITRVVDFAKKLPMFCELPCEDQIILLKGCCMEIMSLRAAVRYDPESETLTLNGEMAVTRGQLKNGGLGVVSDAIFDLGMSLSSFNLDDTEVALLQAVLLMSSDRPGLACVERIEKYQDSFLLAFEHYINYRKHHVTHFWPKLLMKVTDLRMIGACHASRFLHMKVECPTELFPPLFLEVFE
|
OC(=O)[C@H](Cc1cc(I)c(c(c1)I)Oc1cc(I)c(c(c1)I)O)N
| 0.002
| 8.69897
|
N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
| 1.405838
|
PVQLNLLYVQARDDILNGSHPVSFDKACEFAGFQCQIQFGPHNEQKHKAGFLDLKDFLPKEYVKQKGERKIFQAHKNCGQMSEIEAKVRYVKLARSLKTYGVSFFLVKEKMKGKNKLVPRLLGITKECVMRVDEKTKEVIQEWSLTNIKRWAASPKSFTLDFGDYQDGYYSVQTTEGEQIAQLIAGYIDIIL
|
O=C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CN=C2[C@@H]1C=CC=C2)NC(=O)[C@H](CO)N)Cc1ccc(cc1)O)CO)CC(C)C)CC1=NC=NC1)Cc1ccc(cc1)O)CO)C
| 0.17
| 6.769551
|
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CC1=CN=C2C=CC=C[C@H]12)NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C=O
| 0.168928
|
NWSVEDIVKGINSNNLESQLQATQAARKLLSREKQPPIDNIIRAGLIPKFVSFLGKTDCSPIQFESAWALTNIASGTSEQTKAVVDGGAIPAFISLLASPHAHISEQAVWALGNIAGDGSAFRDLVIKHGAIDPLLALLAVPDLSTLACGYLRNLTWTLSNLCRNKNPAPPLDAVEQILPTLVRLLHHNDPEVLADSCWAISYLTDGPNERIEMVVKKGVVPQLVKLLGATELPIVTPALRAIGNIVTGTDEQTQKVIDAGALAVFPSLLTNPKTNIQKEATWTMSNITAGRQDQIQQVVNHGLVPFLVGVLSKADFKTQKEAAWAITNYTSGGTVEQIVYLVHCGIIEPLMNLLSAKDTKIIQVILDAISNIFQAAEKLGETEKLSIMIEECGGLDKIEALQRHENESVYKASLNLIEKYFS
|
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H]([C@H](CC)C)C(=O)O)[C@H](O)C)CC1=c2ccccc2=NC1)Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)CN)CCCCN)CO
| 0.0454
| 7.342944
|
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC1=c2ccccc2=NC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CN)[C@@H](C)CC)[C@@H](C)O)C(=O)O
| 0.536518
|
VKLLLLGAGESGKSTIVKQMKIIHEAGYSEEECKQYKAVVYSNTIQSIIAIIRAMGRLKIDFGDSARADDARQLFVLAMTAELAGVIKRLWKDSGVQACFNRSREYQLNDSAAYYLNDLDRIAQPNYIPTQQDVLRTRVKTTGIVETHFTFKDLHFKMFDVGGQRSERKKWIHCFEGVTAIIFCVALSDYDLVMNRMHESMKLFDSICNNKWFTDTSIILFLNKKDLFEEKIKKSPLTICYPEYAGSNTYEEAAAYIQCQFEDLNKRKDTKEIYTHFTCATDTKNVQFVFDAVTDVIIK
|
CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C=O)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=c2ccccc2=NC1)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CO)N)CCCN=C(N)N)Cc1ccc(cc1)O)CC(=O)O)Cc1ccccc1)CC(C)C
| 3.9
| 5.408936
|
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC1=c2ccccc2=NC1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C=O)CC(=O)O
| -0.703334
|
ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSQMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK
|
O=CCCc1ccccc1
| 0.04
| 7.39794
|
O=CCCc1ccccc1
| 0.571775
|
ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSQMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK
|
NC[Si](C[C@@H](CC(C)C)C=O)(O)O
| 0.04
| 7.39794
|
CC(C)C[C@@H](C=O)C[Si](O)(O)CN
| 0.571775
|
ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSQMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK
|
N[C@H](C(=O)O)CC(C)C
| 0.04
| 7.39794
|
CC(C)C[C@H](N)C(=O)O
| 0.571775
|
REATWVTEKPLTLKIHMHFRDKWVWDENWPVAREVARLTNVKLVGVANRAATNSQEQFNLMMASGQLPDIVGGDNLKDKFIRYGMEGAFIPLNKLIDQNAPNLKAFFKTHPEVQRAITAPDGNIYYLPYVPDGLVSRGYFIRQDWLDKLHLKTPQTVDELYTVLKAFKEKDPNGNGKADEIPFINRDPEEVFRLVNFWGARSTGSNTWMDFYVENGKIKHPFAEVAFKDGIKHVAQWYKEGLIDPEIFTRKARSREQTFGNNIGGMTHDWFASTALFNDALSKNIPGFKLVPMAPPINSKGQRWEEDARQIPRPDGWAITATNKNPVETIKLFDFYFGPKGRELSNFGVPGLTYDIKNGKPVYKDTVLKAAQPVNNQMYDIGAQIPIGFWQDYEYERQWTNDVALQGIDMYIKNKYVLPQFTGVNLTVEEREIYDKYWPDVKTYMFEMGQSWVMGTKDPEKTWNDYQQQLKNRGFYQVMIVMQKAYDRQY
|
O[C@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O
| 2.8
| 5.552842
|
O=C(O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
| -0.611079
|
REATWVTEKPLTLKIHMHFRDKWVWDENWPVAREVARLTNVKLVGVANRAATNSQEQFNLMMASGQLPDIVGGDNLKDKFIRYGMEGAFIPLNKLIDQNAPNLKAFFKTHPEVQRAITAPDGNIYYLPYVPDGLVSRGYFIRQDWLDKLHLKTPQTVDELYTVLKAFKEKDPNGNGKADEIPFINRDPEEVFRLVNFWGARSTGSNTWMDFYVENGKIKHPFAEVAFKDGIKHVAQWYKEGLIDPEIFTRKARSREQTFGNNIGGMTHDWFASTALFNDALSKNIPGFKLVPMAPPINSKGQRWEEDARQIPRPDGWAITATNKNPVETIKLFDFYFGPKGRELSNFGVPGLTYDIKNGKPVYKDTVLKAAQPVNNQMYDIGAQIPIGFWQDYEYERQWTNDVALQGIDMYIKNKYVLPQFTGVNLTVEEREIYDKYWPDVKTYMFEMGQSWVMGTKDPEKTWNDYQQQLKNRGFYQVMIVMQKAYDRQY
|
O[C@@H]1CO[C@@H]([C@H]([C@@H]1O)O)C(=O)O
| 15
| 4.823909
|
O=C(O)[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
| -1.078382
|
REATWVTEKPLTLKIHMHFRDKWVWDENWPVAREVARLTNVKLVGVANRAATNSQEQFNLMMASGQLPDIVGGDNLKDKFIRYGMEGAFIPLNKLIDQNAPNLKAFFKTHPEVQRAITAPDGNIYYLPYVPDGLVSRGYFIRQDWLDKLHLKTPQTVDELYTVLKAFKEKDPNGNGKADEIPFINRDPEEVFRLVNFWGARSTGSNTWMDFYVENGKIKHPFAEVAFKDGIKHVAQWYKEGLIDPEIFTRKARSREQTFGNNIGGMTHDWFASTALFNDALSKNIPGFKLVPMAPPINSKGQRWEEDARQIPRPDGWAITATNKNPVETIKLFDFYFGPKGRELSNFGVPGLTYDIKNGKPVYKDTVLKAAQPVNNQMYDIGAQIPIGFWQDYEYERQWTNDVALQGIDMYIKNKYVLPQFTGVNLTVEEREIYDKYWPDVKTYMFEMGQSWVMGTKDPEKTWNDYQQQLKNRGFYQVMIVMQKAYDRQY
|
O[C@@H]1CO[C@H]([C@H]([C@@H]1O)O)C(=O)O
| 15
| 4.823909
|
O=C(O)[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
| -1.078382
|
REATWVTEKPLTLKIHMHFRDKWVWDENWPVAREVARLTNVKLVGVANRAATNSQEQFNLMMASGQLPDIVGGDNLKDKFIRYGMEGAFIPLNKLIDQNAPNLKAFFKTHPEVQRAITAPDGNIYYLPYVPDGLVSRGYFIRQDWLDKLHLKTPQTVDELYTVLKAFKEKDPNGNGKADEIPFINRDPEEVFRLVNFWGARSTGSNTWMDFYVENGKIKHPFAEVAFKDGIKHVAQWYKEGLIDPEIFTRKARSREQTFGNNIGGMTHDWFASTALFNDALSKNIPGFKLVPMAPPINSKGQRWEEDARQIPRPDGWAITATNKNPVETIKLFDFYFGPKGRELSNFGVPGLTYDIKNGKPVYKDTVLKAAQPVNNQMYDIGAQIPIGFWQDYEYERQWTNDVALQGIDMYIKNKYVLPQFTGVNLTVEEREIYDKYWPDVKTYMFEMGQSWVMGTKDPEKTWNDYQQQLKNRGFYQVMIVMQKAYDRQY
|
O[C@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O
| 15
| 4.823909
|
O=C(O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
| -1.078382
|
KCSLTGKWTNNLGSIMTIRAVNSRGEFTGTYLTAVADNPGNITLSPLLGIQHKRASQPTFGFTVHWNFSESTTVFTGQCFIDRNGKEVLKTMWLLRSSVNDISYDWKATRVGYNNFTRLS
|
OC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
| 0
| 13.443698
|
O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
| 4.447582
|
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSETYNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
|
NC(=N)c1cccc(c1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2Oc1cccc(c1)C(=N)N
| 1.19
| 5.924453
|
N=C(N)c1cccc(O[C@H]2CO[C@@H]3[C@H](Oc4cccc(C(=N)N)c4)CO[C@H]23)c1
| -0.372847
|
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSETYNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
|
NC(=N)c1ccc(cc1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2Oc1ccc(cc1)C(=N)N
| 1.26
| 5.89963
|
N=C(N)c1ccc(O[C@H]2CO[C@@H]3[C@H](Oc4ccc(C(=N)N)cc4)CO[C@H]23)cc1
| -0.38876
|
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSETYNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
|
NC(=N)c1ccc(cc1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2Oc1cccc(c1)C(=N)N
| 0.22
| 6.657578
|
N=C(N)c1ccc(O[C@@H]2CO[C@@H]3[C@@H](Oc4cccc(C(=N)N)c4)CO[C@H]23)cc1
| 0.097144
|
RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMTKQSEEGVTFKHMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQKIRDSISEGRFSQFAQDFRARYF
|
NC1=N[C@H]2C(=CC3=NC=NC3=C2CCc2ccccc2)C(=O)N1
| 1
| 6
|
NC1=N[C@H]2C(=CC3=NC=NC3=C2CCc2ccccc2)C(=O)N1
| -0.324415
|
RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMSLSSLTKQSEEGVTFKSRHMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQKIRDSISEGRFSQFAQDFRARYF
|
COc1ccc(cc1)CCC1=c2[nH]c(N)nc(=O)c2=C[C@H]2C1=NC=N2
| 3.7
| 5.431798
|
COc1ccc(CCC2=c3[nH]c(N)nc(=O)c3=C[C@@H]3N=CN=C23)cc1
| -0.688677
|
LPYDASKWEFPRDRLKLGKPLGRQVIEADAFGIDKTATCRTVAVKMLTHSEHRALMSELKILIHIGHHLNVVNLLGACTKPGGPLMVIVEFCKFGNLSTYLRSKRNEFVPYDFLTLEHLICYSFQVAKGMEFLASRKCIHRDLAARNILLSEKNVVKICDFPLKWMAPETIFDRVYTIQSDVWSFGVLLWEIFSLGASPYPGVKIDEEFCRRLKEGTRMRAPDYTTPEMYQTMLDCWHGEPSQRPTFSELVEHLGNLLQAN
|
COc1ccc(cc1Nc1ncc(o1)c1cccc(c1)c1ccccn1)S(=O)(=O)CC
| 0.022
| 7.657578
|
CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(-c4ccccn4)c3)o2)c1
| 0.738223
|
FSMKIGIIGAMEEEVTLLRDKIENRQTISLGGCEIYTGQLNGTEVALLKSGIGKVAAALGATLLLEHCKPDVIINTGSAGGLAPTLKVGDIVVSDEARYHDADVTAFGYEYGQLPGCPAGFKADDKLIAAAEACIAELNLNAVRGLIVSGDAFINGSVGLAKIRHNFPQAIAVEMEATAIAHVCHNFNVPFVVVRAISDVADQQSHLSFDEFLAVAAKQSSLMVESLVQKLAHG
|
CSC[C@H]1CN(C[C@@H]1O)Cc1cnc2-c1[nH]cnc2N
| 0.000002
| 11.69897
|
CSC[C@H]1CN(Cc2cnc3c(N)nc[nH]c2-3)C[C@@H]1O
| 3.329074
|
TTMNPFLVQSTLPYLAPHFDQIANHHYRPAFDEGMQQKRAEIAAIALNPQMPDFNNTILALEQSGELLTRVTSVFFAMTAAHTNDELQRLDEQFSAELAELANDIYLNGELFARVDAVWQRRESLGLDSESIRLVEVIHQRFVLAGAKLAQADKAKLKVLNTEAATLTSQFNQRLLAANKSGGLVVNDIAQLAGMSEQEIALAAEAAREKGLDNKWLIPLLNTTQQPALAEMRDRATREKLFIAGWTRAEKNDANDTRAIIQRLVEIRAQQATLLGFPHYAAWKIADQMAKTPEAALNFMREIVPAARQRASDELASIQAVIDKQQGGFSAQPWDWAFYAEQVRREKFDLDEAQLKPYFELNTVLNEGVFWTANQLFGIKFVERFDIPVYHPDVRVWEIFDHNGVGLALFYGDFFARDSKSGGAWMGNFVEQSTLNKTHPVIYNVCNYQKPAAGEPALLLWDDVITLFHEFGHTLHGLFARQRYATLSGTNTPRDFVEFPSQINEHWATHPQVFARYARHYQSGAAMPDELQQKMRNASLFNKGYEMSELLSAALLDMRWHCLEENEAMQDVDDFELRALVAENMDLPAIPPRYRSSYFAHIFGGGYAAGYYAYLWTQMLADDGYQWFVEQGGLTRENGLRFREAILSRGNSEDLERLYRQWRGKAPKIMPMLQHRGLNI
|
NCC=O
| 12
| 4.920819
|
NCC=O
| -1.016255
|
TTMNPFLVQSTLPYLAPHFDQIANHHYRPAFDEGMQQKRAEIAAIALNPQMPDFNNTILALEQSGELLTRVTSVFFAMTAAHTNDELQRLDEQFSAELAELANDIYLNGELFARVDAVWQRRESLGLDSESIRLVEVIHQRFVLAGAKLAQADKAKLKVLNTEAATLTSQFNQRLLAANKSGGLVVNDIAQLAGMSEQEIALAAEAAREKGLDNKWLIPLLNTTQQPALAEMRDRATREKLFIAGWTRAEKNDANDTRAIIQRLVEIRAQQATLLGFPHYAAWKIADQMAKTPEAALNFMREIVPAARQRASDELASIQAVIDKQQGGFSAQPWDWAFYAEQVRREKFDLDEAQLKPYFELNTVLNEGVFWTANQLFGIKFVERFDIPVYHPDVRVWEIFDHNGVGLALFYGDFFARDSKSGGAWMGNFVEQSTLNKTHPVIYNVCNYQKPAAGEPALLLWDDVITLFHEFGHTLHGLFARQRYATLSGTNTPRDFVEFPSQINEHWATHPQVFARYARHYQSGAAMPDELQQKMRNASLFNKGYEMSELLSAALLDMRWHCLEENEAMQDVDDFELRALVAENMDLPAIPPRYRSSYFAHIFGGGYAAGYYAYLWTQMLADDGYQWFVEQGGLTRENGLRFREAILSRGNSEDLERLYRQWRGKAPKIMPMLQHRGLNI
|
OC(=O)C[C@@H](C(=O)O)N
| 12
| 4.920819
|
N[C@@H](CC(=O)O)C(=O)O
| -1.016255
|
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.