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
|
---|---|---|---|---|---|
MRKIGIIGGTFDPPHYGHLLIANEVYHALNLEEVWFLPNQIPPHKQGRDITSVESRLQMLELATEAEEHFSICLEELSRKGPSYTYDTMLQLTKKYPDVQFHFIIGGDMVEYLPKWYNIEALLDLVTFVGVARPGYKLRTPYPITTVEIPEFAVSSSLLRERYKEKKTCKYLLPEKVQVYIERNGLYES
|
O[C@H]1[C@@H](O[C@@H]([C@H]1O)COP(=O)(O)O)N1CC=CC(=C1)C(=O)O
| 382 | 3.417937 |
O=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)CC=C1
| -1.979721 |
MRKIGIIGGTFDPPHYGHLLIANEVYHALNLEEVWFLPNQIPPHKQGRNITSVESRLQMLELATEAEEHFSICLEELSRKGPSYTYDTMLQLTKKYPDVQFHFIIGGDMVEYLPKWYNIEALLDLVTFVGVARPGYKLRTPYPITTVEIPEFAVSSSLLRERYKEKKTCKYLLPEKVQVYIERNGLYES
|
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
| 3.2 | 5.49485 |
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
| -0.648256 |
MRKIGIIGGTFDPPHYGHLLIANEVYHALNLEEVWFLPNQIPPHKQGRNITSVESRLQMLELATEAEEHFSICLEELSRKGPSYTYDTMLQLTKKYPDVQFHFIIGGDMVEYLPKWYNIEALLDLVTFVGVARPGYKLRTPYPITTVEIPEFAVSSSLLRERYKEKKTCKYLLPEKVQVYIERNGLYES
|
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
| 3.2 | 5.49485 |
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
| -0.648256 |
SNVVIEDFESSLTRSVPPLSQASLNIPGLPPEYLQVHLQESPVFQVPISKAVQLTTNDAIKTTLLVELDISNTDFSYQPGDAFSVICPNSDSEVQSLLQRLQLEDKREHCVLLKIKADTKKKGATLPQHIPAGCSLQFIFTWCLEIRAIPKKAFLRALVDYTSDSAEKRRLQELCSKQGAADYSRFVRDACACLLDLLLAFPSCQPPLSLLLEHLPKLQPRPYSCASSSLFHPGKLHFVFNIVEFLSTATTEVLRKGVCTGWLALLVASVLAPKISIFPRTTNSFHLPDDPSIPIIMVGPGTGIAPFIGFLQHREKLQEQHPDGNFGAMWLFFGCRHKDRDYLFRKELRHFLKHGILTHLKVSFSRDAPPAKYVQDNIQLHGQQVARILLQENGHIYVCGDAKNMAKDVHDALVQIISKEVGVEKLEAMKTLATLKEEKRYLQDIWS
|
O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1OP(=O)(O)O)n1cnc2c1ncnc2N
| 35.099998 | 4.454693 |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1OP(=O)(O)O
| -1.315079 |
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGASEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHDEFRTAAVEGPFVDCG
|
O=C(Cn1c(ccc1c1ccccc1)c1ccccc1)N=C(N)N
| 3.25 | 5.488117 |
NC(N)=NC(=O)Cn1c(-c2ccccc2)ccc1-c1ccccc1
| -0.652573 |
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGASEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCG
|
CCCOc1ccc(cc1)c1csc(c1CC(=O)N=C(N)N)c1ccccc1Cl
| 0.59 | 6.229148 |
CCCOc1ccc(-c2csc(-c3ccccc3Cl)c2CC(=O)N=C(N)N)cc1
| -0.177513 |
AERLPYDASKWEFPRDRLKLGKPLGQVIEADAFGIDKTCRTVAVKMLKTHSEHRALMSELKILIHIGHHLNVVNLLGACTKPGGPLMVITEFCKFGNLSTYLRSKRNEFVPYKVAPEDLYKDFLTLEHLICYSFQVAKGMEFLASRKCIHRDLAARNILLSEKNVVKICDFGPLKWMAPETIFDRVYTIQSDVWSFGVLLWEIFSLGASPYPGVKIDEEFCRRLKEGTRMRAPDYTTPEMYQTMLDCWHGEPSQRPTFSELVEHLGNLLQANAQQDRHHHHHH
|
CNC(=O)c1nccc(c1)Oc1ccc2c(c1)nc(o2)Nc1ccc(c(c1)OC[C@@H]1CCCN1C)Cl
| 0.002933 | 8.532639 |
CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Cl)c(OC[C@@H]5CCCN5C)c4)nc3c2)ccn1
| 1.299206 |
YDASKWEFPRDRLKLGKPLGRQVIEADAFGIDKTATCRTVAVKMLKEGATHSEHRALMSELKILIHIGHHLNVVNLLGACTKPGGPLMVITEFCKFGNLSTYLRSKRNEFVPFLTLEHLICYSFQVAKGMEFLASRKCIHRDLAARNILLSEKNVVKICDFLPLKWMAPETIFDRVYTIQSDVWSFGVLLWEIFSLGASPYPGVKIDEEFCRRLKEGTRMRAPDYTTPEMYQTMLDCWHGEPSQRPTFSELVEHLGNLLQ
|
CNC(=O)c1nccc(c1)Oc1ccc2c(c1)nc(o2)Nc1ccc(c(c1)OC[C@@H]1C=CCN1C)Cl
| 0.002933 | 8.532639 |
CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Cl)c(OC[C@@H]5C=CCN5C)c4)nc3c2)ccn1
| 1.299206 |
GSHMMRKRARIIYNPTSGKEQFKRELPDALIKLEKAGYETSAYATEKIGDATLEAERAMHENYDVLIAAGGDGTLNEVVNGIAEKPNRPKLGVIPMGTVNDFGRALHIPNDIMGALDVIIEGHSTKVDIGKMNNRYFINLAAGGQLTQGPFAYYIKGFEMLPQMKAVDLRIEYDGNVFQGEALLFFLGLTNSMAGFEKLVPDAKLDDGYFTLIIVEKSNLAELGHIMTLASRGEHTKHPKVIYEKAKAINISSFTDLQLNVDGEYGGKLPANFLNLERHIDVFAPNDIVNEELINNDHVDDNL
|
O[C@@H]1[C@@H](CO[P@@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
| 219 | 3.659556 |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
| -1.824824 |
PVSVDGETLTVEAVRRVAEERATVDVPAESIAKAQKSREIFEGIAEQNIPIYGVTTGYGEMIYMQVDKSKEVELQTNLVRSHSAGVGPLFAEDEARAIVAARLNTLAKGHSAVRPIILERLAQYLNEGITPAIPEIGSLGGDLAPLSHVASTLIGEGYVLRDGRPVETAQVLAERGIEPLELRFKEGLALINGTSGMTGLGSLVVGRALEQAQQAEIVTALLIEAVRGSTSPFLAEGHDIARPHEGQIDTAANMRALMRGSGLTVEHADLRRELQKDKEAGKDVQRSEIYLQKAYSLRAIPQVVGAVRDTLYHARHKLRIELNSANDNPLFFEGKEIFHGANFHGQPIAFAMDFVTIALTQLGVLAERQINRVLNRHLSYGLPEFLVSGDPGLHSGFAGAQYPATALVAENRTIGPASTQSVPSNGDNQDVVSMGLISARNARRVLSNNNKILAVEYLAAAQAVDISGRFDGLSPAAKATYEAVRRLVPTLGVDRYMADDIELVADALSRGEFLRAIARETDIQLR
|
Oc1ccc(cc1)[C@H](C(C(=O)O)(F)F)N
| 4,800 | 2.318759 |
N[C@H](c1ccc(O)cc1)C(F)(F)C(=O)O
| -2.684381 |
RDFNNLTKGLCTINSWHIYGKDNAVRIGEDSDVLVTREPYVSCDPDECRFYALSQGTTIRGKHSNGTIHDRSQYRALISWPLSSPPTVYNSRVECIGWSSTSCHDGKTRMSICISGPNNNASAVIWYNRRPVTEINTWARNILRTQESECVCHNGVCPVVFTDGSATGPAETRIYYFKEGKILKWEPLAGTAKHIEECSCYGERAEITCTCKDNWQGSNRPVIRIDPVAMTHTSQYICSPVLTDNPRPNDPTVGKCNDPYPGNNNNGVKGFSYLDGVNTWLGRTISIASRSGYEMLKVPNALTDDKSKPTQGQTIVLNTDWSGYSGSFMDYWAEGECYRACFYVELIRGRPKEDKVWWTSNSIVSMCSSTEFLGQWDWPDGAKIEYFL
|
OC[C@H]([C@H]([C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)N=C(N)N)C(=O)O)O)O
| 0.033 | 7.481486 |
CC(=O)N[C@@H]1[C@@H](N=C(N)N)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
| 0.625334 |
RDFNNLTKGLCTINSWHIYGKDNAVRIGEDSDVLVTREPYVSCDPDECRFYALSQGTTIRGKHSNGTIHDRSQYRALISWPLSSPPTVYNSRVECIGWSSTSCHDGKTRMSICISGPNNNASAVIWYNRRPVTEINTWARNILRTQESECVCHNGVCPVVFTDGSATGPAETRIYYFKEGKILKWEPLAGTAKHIEECSCYGERAEITCTCKDNWQGSNRPVIRIDPVAMTHTSQYICSPVLTDNPRPNDPTVGKCNDPYPGNNNNGVKGFSYLDGVNTWLGRTISIASRSGYEMLKVPNALTDDKSKPTQGQTIVLNTDWSGYSGSFMDYWAEGECYRACFYVELIRGRPKEDKVWWTSNSIVSMCSSTEFLGQWDWPDGAKIEYFL
|
CCCN(C(=O)[C@@H]1O[C@@H](C[C@@H]([C@H]1NC(=O)C)N=C(N)N)C(=O)O)C
| 2.16 | 5.665546 |
CCCN(C)C(=O)[C@@H]1O[C@H](C(=O)O)C[C@H](N=C(N)N)[C@H]1NC(C)=O
| -0.538826 |
RDFNNLTKGLCTINSWHIYGKDNAVRIGEDSDVLVTREPYVSCDPDECRFYALSQGTTIRGKHSNGTIHDRSQYRALISWPLSSPPTVYNSRVECIGWSSTSCHDGKTRMSICISGPNNNASAVIWYNRRPVTEINTWARNILRTQESECVCHNGVCPVVFTDGSATGPAETRIYYFKEGKILKWEPLAGTAKHIEECSCYGERAEITCTCKDNWQGSNRPVIRIDPVAMTHTSQYICSPVLTDNPRPNDPTVGKCNDPYPGNNNNGVKGFSYLDGVNTWLGRTISIASRSGYEMLKVPNALTDDKSKPTQGQTIVLNTDWSGYSGSFMDYWAEGECYRACFYVELIRGRPKEDKVWWTSNSIVSMCSSTEFLGQWDWPDGAKIEYFL
|
CCN(C(=O)[C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)N)C(=O)O)CC
| 230 | 3.638272 |
CCN(CC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
| -1.838469 |
RDFNNLTKGLCTINSWHIYGKDNAVRIGEDSDVLVTREPYVSCDPDECRFYALSQGTTIRGKHSNGTIHDRSQYRALISWPLSSPPTVYNSRVECIGWSSTSCHDGKTRMSICISGPNNNASAVIWYNRRPVTEINTWARNILRTQESECVCHNGVCPVVFTDGSATGPAETRIYYFKEGKILKWEPLAGTAKHIEECSCYGERAEITCTCRDNWQGSNRPVIRIDPVAMTHTSQYICSPVLTDNPRPNDPTVGKCNDPYPGNNNNGVKGFSYLDGVNTWLGRTISIASRSGYEMLKVPNALTDDKSKPTQGQTIVLNTDWSGYSGSFMDYWAEGECYRACFYVELIRGRPKEDKVWWTSNSIVSMCSSTEFLGQWDWPDGAKIEYFL
|
CCN(C(=O)[C@@H]1O[C@H](C[C@@H]([C@H]1NC(=O)C)N)C(=O)O)CC
| 0.23 | 6.638272 |
CCN(CC)C(=O)[C@@H]1O[C@@H](C(=O)O)C[C@H](N)[C@H]1NC(C)=O
| 0.084768 |
RDFNNLTKGLCTINSWHIYGKDNAVRIGEDSDVLVTREPYVSCDPDECRFYALSQGTTIRGKHSNGTIHDRSQYRALISWPLSSPPTVYNSRVECIGWSSTSCHDGKTRMSICISGPNNNASAVIWYNRRPVTEINTWARNILRTQESECVCHNGVCPVVFTDGSATGPAETRIYYFKEGKILKWEPLAGTAKHIEECSCYGERAEITCTCRDNWQGSNRPVIRIDPVAMTHTSQYICSPVLTDNPRPNDPTVGKCNDPYPGNNNNGVKGFSYLDGVNTWLGRTISIASRSGYEMLKVPNALTDDKSKPTQGQTIVLNTDWSGYSGSFMDYWAEGECYRACFYVELIRGRPKEDKVWWTSNSIVSMCSSTEFLGQWDWPDGAKIEYFL
|
CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O)CC
| 0.002 | 8.69897 |
CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
| 1.405838 |
AGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNFEPRATDKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKKVREADLVIFQFPLYWFSVPAILKGWMDRVLCQGFAFDIPGFYDSGLLQGKLALLSVTTGGTAEMYTKTGVNGDSRYFLWPLQHGTLHFCGFKVLAPQISFAPEIASEEERKGMVAAWSQRLQTIWKEEPIPCTAHWHFGQ
|
COC1=CC2=C(CCNC(=O)C)C=N[C@@H]2C=C1
| 1.4 | 5.853872 |
COC1=CC2=C(CCNC(C)=O)C=N[C@@H]2C=C1
| -0.418095 |
AGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNFEPRATDKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKKVREADLVIFQFPLYWFSVPAILKGWMDRVLCQGFAFDIPGFYDSGLLQGKLALLSVTTGGTAEMYTKTGVNGDSRYFLWPLQHGTLHFCGFKVLAPQISFAPEIASEEERKGMVAAWSQRLQTIWKEEPIPCTAHWHFGQ
|
COC1=C[C@@H]2C(=NC=C2CCNC(=O)C)C=C1
| 1.4 | 5.853872 |
COC1=C[C@H]2C(CCNC(C)=O)=CN=C2C=C1
| -0.418095 |
MIRVYIALGSNLAMPLQQVSAAREALAHLPRSRLVACSPLYRTKPLGPQDQPDFLNAVVALDTSLPPEQLLDHTQAIERNQGRVRKEQRWGPRTLDLDIMLYGDQVIKTDRLTIPHYGLKAREFMLYPLADIAPDLIFPDGESLSECLKRVDKNGLVLW
|
OCC1=N[C@H]2C(=NC1)N=C(NC2=O)N
| 0.78 | 6.107905 |
NC1=NC2=NCC(CO)=N[C@@H]2C(=O)N1
| -0.255239 |
AGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNFEPRATDKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKKVREADLVIFQFPLYWFSVPAILKGWMDRVLCQGFAFDIPGFYDSGLLQGKLALLSVTTGGTAEMYTKTGVNGDSRYFLWPLQHGTLHFCGFKVLAPQISFAPEIASEEERKGMVAAWSQRLQTIWKEEPIPCTAHWHFGQ
|
COC1=C[C@H]2C(=NC=C2CCNC(=O)C)C=C1
| 1.4 | 5.853872 |
COC1=C[C@@H]2C(CCNC(C)=O)=CN=C2C=C1
| -0.418095 |
AGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNFEPRATDKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKKVREADLVIFQFPLYWFSVPAILKGWMDRVLCQGFAFDIPGFYDSGLLQGKLALLSVTTGGTAEMYTKTGVNGDSRYFLWPLQHGTLHFCGFKVLAPQISFAPEIASEEERKGMVAAWSQRLQTIWKEEPIPCTAHWHFGQ
|
COC1=CC2=C(CCNC(=O)C)C=N[C@H]2C=C1
| 1.4 | 5.853872 |
COC1=CC2=C(CCNC(C)=O)C=N[C@H]2C=C1
| -0.418095 |
AGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNFEPRATDKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKKVREADLVIFQFPLYWFSVPAILKGWMDRVLCQGFAFDIPGFYDSGLLQGKLALLSVTTGGTAEMYTKTGVNGDSRYFLWPLQHGTLHFCGFKVLAPQISFAPEIASEEERKGMVAAWSQRLQTIWKEEPIPCTAHWHFGQ
|
COC1=CC2=C(CCNC(=O)C)C(=N[C@H]2C=C1)I
| 0.35325 | 6.451918 |
COC1=CC2=C(CCNC(C)=O)C(I)=N[C@H]2C=C1
| -0.0347 |
AGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNFEPRATDKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKKVREADLVIFQFPLYWFSVPAILKGWMDRVLCQGFAFDIPGFYDSGLLQGKLALLSVTTGGTAEMYTKTGVNGDSRYFLWPLQHGTLHFCGFKVLAPQISFAPEIASEEERKGMVAAWSQRLQTIWKEEPIPCTAHWHFGQ
|
COC1=C[C@@H]2C(=NC(=C2CCNC(=O)C)I)C=C1
| 0.35325 | 6.451918 |
COC1=C[C@@H]2C(=NC(I)=C2CCNC(C)=O)C=C1
| -0.0347 |
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGAWAGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
|
N#Cc1ccccc1c1cc2COC(=O)[C@](C)(N)Cc3cccc(CC[C@@H](NC(=O)c(c1)c2)c1ccccc1)c3
| 0.027 | 7.568636 |
C[C@@]1(N)Cc2cccc(c2)CC[C@H](c2ccccc2)NC(=O)c2cc(cc(-c3ccccc3C#N)c2)COC1=O
| 0.681205 |
RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGAWAGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVESQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
|
CC(CNC(=O)[C@@H](NC[C@@H](NC(=O)c1cc(cc(c1)N(S(=O)(=O)C)C)C(=O)N[C@@H](c1ccc(cc1)F)C)Cc1ccccc1)C)C
| 0.008 | 8.09691 |
CC(C)CNC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1
| 1.01987 |
GMKSKILIFGGTGYIGNHMVKGSLKLGHPTYVFTRPNSSKTTLLDEFQSLGAIIVKGELDEHEKLVELMKKVDVVISALAFPQILDQFKILEAIKVAGNIKRFLPSDFGVEEDRINALPPFEALIERKRMIRRAIEEANIPYTYVSANCFASYFINYLLRPYDPKDEITVYGTGEAKFAMNYEQDIGLYTIKVATDPRALNRVVIYRPSTNIITQLELISRWEKKIGKKFKKIHVPEEEIVALTKELPEPENIPIAILHCLFIDGATMSYDFKENDVEASTLYPELKFTTIDELLDIFVHDPPPPASAAF
|
CCOC(=O)[C@H]1C[C@@H]1c1ccc(c(c1)OC)O
| 800 | 3.09691 |
CCOC(=O)[C@H]1C[C@@H]1c1ccc(O)c(OC)c1
| -2.185525 |
ATFISVQLKKTSEVDLAKPLVKFIQQTYPSGGEEQAQYCRAAEELSKLRRAAVGRPLDKHEGALETLLRYYDQICSIEPKFPFSENQICLTFTWKDAFDKGSLFGGSVKLALASLGYEKSCVLFNCAALASQIAAEQNLDNDEGLKIAAKHYQFASGAFLHIKETVLSALSREPTVDISPDTVGTLSLIMLAQAQEVFFLKATRDKMKDAIIAKLANQAADYFGDAFKQCQYKDTLPKEVFPVLAAKHCIMQANAEYHQSILAKQQYYFGEEIARLQHAAELIKTVASRYDEYVNVKDFSDKINRALAAAKKDNDFIYHDRVPDLKDLDPIGKATLVKSTPVNVPISQKFTDLFEKMVPVSVQQSLAAYNQRKADLVNRSIAQMREATTLANGVLASLNLPAAIEDVSGDTVPQSILTKSRSVIEQGGIQTVDQLIKELPELLQRNREILDESLRLLDEEEATDNDLRAKFKERWQRTPSNELYKPLRAEGTNFRTVLDKAVQADGQVKECYQSHRDTIVLLCKPEPELNAAIPSANPAKTMQGSEVVNVLKSLLSNLDEVKKEREGLENDLKSVNFDMTSKFLTALAQDGVINEEALSVTELDRVYGGLTTKVQESLKKQEGLLKNIQVSHQEFSKMKQSNNEANLREEVLKNLATAYDNFVELVANLKEGTKFYNELTEILVRFQNKCSDIVFAR
|
OC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)N)CC(C)C)Cc1ccc(cc1)O)CC(C)C)CO)CC(C)C)CCCN=C(N)N)CO)CC(C)C
| 8 | 5.09691 |
CC(C)C[C@@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O
| -0.903367 |
ATFISVQLKKTSEVDLAKPLVKFIQQTYPSGGEEQAQYCRAAEELSKLRRAAVGRPLDKHEGALETLLRYYDQICSIEPKFPFSENQICLTFTWKDAFDKGSLFGGSVKLALASLGYEKSCVLFNCAALASQIAAEQNLDNDEGLKIAAKHYQFASGAFLHIKETVLSALSREPTVDISPDTVGTLSLIMLAQAQEVFFLKATRDKMKDAIIAKLANQAADYFGDAFKQCQYKDTLPKEVFPVLAAKHCIMQANAEYHQSILAKQQYYFGEEIARLQHAAELIKTVASRYDEYVNVKDFSDKINRALAAAKKDNDFIYHDRVPDLKDLDPIGKATLVKSTPVNVPISQKFTDLFEKMVPVSVQQSLAAYNQRKADLVNRSIAQMREATTLANGVLASLNLPAAIEDVSGDTVPQSILTKSRSVIEQGGIQTVDQLIKELPELLQRNREILDESLRLLDEEEATDNDLRAKFKERWQRTPSNELYKPLRAEGTNFRTVLDKAVQADGQVKECYQSHRDTIVLLCKPEPELNAAIPSANPAKTMQGSEVVNVLKSLLSNLDEVKKEREGLENDLKSVNFDMTSKFLTALAQDGVINEEALSVTELDRVYGGLTTKVQESLKKQEGLLKNIQVSHQEFSKMKQSNNEANLREEVLKNLATAYDNFVELVANLKEGTKFYNELTEILVRFQNKCSDIVFAR
|
O=C[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](CC(=O)N)N)CC(C)C)Cc1ccc(cc1)O)CC(=O)O)CC(C)C)CO)CCC(=O)O
| 7 | 5.154902 |
CC(C)C[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C=O)CCC(=O)O
| -0.866189 |
ATFISVQLKKTSEVDLAKPLVKFIQQTYPSGGEEQAQYCRAAEELSKLRRAAVGRPLDKHEGALETLLRYYDQICSIEPKFPFSENQICLTFTWKDAFDKGSLFGGSVKLALASLGYEKSCVLFNCAALASQIAAEQNLDNDEGLKIAAKHYQFASGAFLHIKETVLSALSREPTVDISPDTVGTLSLIMLAQAQEVFFLKATRDKMKDAIIAKLANQAADYFGDAFKQCQYKDTLPKEVFPVLAAKHCIMQANAEYHQSILAKQQYYFGEEIARLQHAAELIKTVASRYDEYVNVKDFSDKINRALAAAKKDNDFIYHDRVPDLKDLDPIGKATLVKSTPVNVPISQKFTDLFEKMVPVSVQQSLAAYNQRKADLVNRSIAQMREATTLANGVLASLNLPAAIEDVSGDTVPQSILTKSRSVIEQGGIQTVDQLIKELPELLQRNREILDESLRLLDEEEATDNDLRAKFKERWQRTPSNELYKPLRAEGTNFRTVLDKAVQADGQVKECYQSHRDTIVLLCKPEPELNAAIPSANPAKTMQGSEVVNVLKSLLSNLDEVKKEREGLENDLKSVNFDMTSKFLTALAQDGVINEEALSVTELDRVYGGLTTKVQESLKKQEGLLKNIQVSHQEFSKMKQSNNEANLREEVLKNLATAYDNFVELVANLKEGTKFYNELTEILVRFQNKCSDIVFAR
|
OC[C@@H](NC(=O)[C@@H](NC(=O)[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](CCC(=O)O)N)CC(C)C)Cc1ccc(cc1)O)CC(C)C)C)CO)CC(C)C)CCCN=C(N)N)CO)CC(C)C
| 7 | 5.154902 |
CC(C)C[C@@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(=O)O
| -0.866189 |
IIGGSSSLPGSHPWLAAIYIGDSFCAGSLVHTCWVVSAAHCFSHSPPRDSVSVVLGQHFFNRTTDVTQTFGIEKYIPYTLYSVFNPSDHDLVLIRLKKKGDRCATRSQFVQPICLPEPGSTFPAGHKCQIAGWGHLDENVSGYSSSLREALVPLVADHKCSSPEVYGADISPNMLCAGYFDCKSDACQGDSGGPLACEKNGVAYLYGIISWGDGCGRLHKPGVYTRVANYVDWINDRIR
|
O=C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1)CCCN=C(N)N)CCC(=O)N)C)CS)CCCN=C(N)N)CCCN=C(N)N)Cc1[nH]cnc1
| 0.0146 | 7.835647 |
C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C=O)Cc1cnc[nH]1
| 0.85238 |
AVPFVEDWDLVQTLGEGEVQLAVNRVTEEAVAVKIVDMKNIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTS
|
NCCCc1cc2c(c[nH]c(=O)c2c2c1ccc(c2)C1=CN=NC1)C1=CC(=O)C=CC1
| 0.001 | 9 |
NCCCc1cc2c(C3=CC(=O)C=CC3)c[nH]c(=O)c2c2cc(C3=CN=NC3)ccc12
| 1.598822 |
QVTLKESGPGILKPSQTLSLTCSFSGFSLSTSGMGVGWIRQPSGKGLEWLAHIWWDDDRSYNPSLKSQLTISKDTSRNQVFLRITSVDTADTATYYCVRRAHTTVLGDWFAYWGQGTLVTVSAAKTTAPSVYPLAPVCSSVTLGCLVKGYFPEPVTLTWNSGLSSGVHTFPALLQDLYTLSSSSTVTSSTWPSQSITCNVAHPASSTKVDKKIEPR
|
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)O)CC(=O)O)Cc1cnc[nH]1)CCCN=C(N)N)Cc1ccccc1)NC(=O)[C@@H](N)C
| 3.4 | 5.468521 |
C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)O
| -0.665135 |
NPGLFTPLQLGSLSLPNRVIMAPLTRSRTPDSVPGRLQQIYYGQRASAGLIISEATNISPTARGYVYTPGIWTDAQEAGWKGVVEAVHAKGGRIALQLWHVGRVSHELVQPDGQQPVAPSALKAEGAECFVEFEDGTAGLHPTSTPRALETDEIPGIVEDYRQAAQRAKRAGFDMVEVHAANACLPNQFLATGTNRRTDQYGGSIENRARFPLEVVDAVAEVFGPERVGIRLTPFLELFGLTDDEPEAMAFYLAGELDRRGLAYLHFNEPDTYPEGFREQMRQRFKGGLIYCGNYDAGRAQARLDDNTADAVAFGRPFIANPDLPERFRLGAALNEPDPSTFYGGAEVGYTDYPFLDNGHDRL
|
O[C@@H]1[C@H](O)[C@H](O[C@H]1[N@@]1CCC[C@@H](C1)C(=O)N)CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O
| 630 | 3.20066 |
NC(=O)[C@H]1CCCN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
| -2.119013 |
DIVMSQSPSSLAVSAGEKVTMSCKSSQSLLNSRTRKNYLAWYQQKPGQSPKLLIYWASTRESGVPDRFTGSGSGTDFTLTITSVQAEDLAVYYCKQSYNLRTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSEGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNEC
|
OC[C@H]([C@@H]1CC=C[C@](O1)(O)C(=O)O)O
| 25 | 4.60206 |
O=C(O)[C@@]1(O)C=CC[C@@H]([C@H](O)CO)O1
| -1.220605 |
DIVMSQSPSSLAVSAGEKVTMSCKSSQSLLNSRTRKNYLAWYQQKPGQSPKLLIYWASTRESGVPDRFTGSGSGTDFTLTITSVQAEDLAVYYCKQSYNLRTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSEGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNEC
|
C=CCO[C@@]1(C[C@@H](O)[C@H]([C@H](O1)[C@H](O)C)O)C(=O)O
| 25 | 4.60206 |
C=CCO[C@]1(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@@H](C)O)O1
| -1.220605 |
DIVMSQSPSSLAVSAGEKVTMSCKSSQSLLNSRTRKNYLAWYQQKPGQSPKLLIYWASTRESGVPDRFTGSGSGTDFTLTITSVQAEDLAVYYCKQSYNLRTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNEC
|
C=CCO[C@@]1(C[C@@H](O)[C@H]([C@H](O1)[C@@H](CO)O)O)C(=O)O
| 16 | 4.79588 |
C=CCO[C@]1(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O1
| -1.096351 |
DIVMSQSPSSLAVSAGEKVTMSCKSSQSLLNSRTRKNYLAWYQQKPGQSPKLLIYWASTRESGVPDRFTGSGSGTDFTLTITSVQAEDLAVYYCKQSYNLRTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNEC
|
OC[C@H]([C@H]1O[C@H](C[C@H]([C@H]1O)O)C(=O)O)O
| 31 | 4.508638 |
O=C(O)[C@H]1C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O1
| -1.280496 |
EVKLVESGGGLVQSGGSLRLSCATSGFTFTDYYMSWVRQPPGKALEWLGFIRNKANGYTTEYSPSVKGRFTISRDNSQSILYLQMNTLRAEDSATYYCARDHDGYYERFSYWGQGTLVTVSAAKTTPPSVYPLAPNSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPR
|
CCCO[C@]1(C=O)C[C@@H](O)[C@H]([C@H](O1)[C@@H](CO)O)O
| 31 | 4.508638 |
CCCO[C@]1(C=O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O1
| -1.280496 |
DIVMSQSPSSLAVSAGEKVTMSCKSSQSLLNSRTRKNYLAWYQQKPGQSPKLLIYWASTRESGVPDRFTGSGSGTDFTLTITSVQAEDLAVYYCKQSYNLRTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNEC
|
OC[C@H]([C@H]1O[C@@](O)(C(=O)O)[C@H]([C@H]([C@H]1O)O)O)O
| 190 | 3.721246 |
O=C(O)[C@]1(O)O[C@H]([C@H](O)CO)[C@H](O)[C@H](O)[C@@H]1O
| -1.785276 |
EVKLVESGGGLVQSGGSLRLSCATSGFTFTDYYMSWVRQPPGKALEWLGFIRNKANGYTTEYSPSVKGRFTISRDNSQSILYLQMNTLRAEDSATYYCARDHDGYYERFSYWGQGTLVTVSAAKTTPPSVYPLAPGSAANSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPRDC
|
C/C=C/O[C@@]1(CC[C@H]([C@H](O1)[C@@H](CO)O)O)C(=O)O
| 190 | 3.721246 |
C/C=C/O[C@]1(C(=O)O)CC[C@@H](O)[C@@H]([C@H](O)CO)O1
| -1.785276 |
EVKLVESGGGLVQSGGSLRLSCATSGFTFTDYYMSWVRQPPGKALEWLGFIRNKANGYTTEYSPSVKGRFTISRDNSQSILYLQMNTLRAEDSATYYCARDHDGYYERFSYWGQGTLVTVSAAKTTPPSVYPLAPSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVP
|
C/C=C/O[C@@]1(CC[C@H]([C@H](O1)[C@@H](CO)O)O)C(=O)O
| 63 | 4.200659 |
C/C=C/O[C@]1(C(=O)O)CC[C@@H](O)[C@@H]([C@H](O)CO)O1
| -1.477934 |
LYSLRPEHARERLQDDSVETVTSIEQAKVEEKIQEVFSSYKFNHLVPRLVLQREKHFHYLKRGLRQLTDAYECLDASRPWLCYWILHSLELLDEPIPQIVATDVCQFLELCQSPDGGFGGGPGQYPHLAPTYAAVNALCIIGTEEAYNVINREKLLQYLYSLKQPDGSFLMHVGGEVDVRSAYCAASVASLTNIITPDLFEGTAEWIARCQNWEGGIGGVPGMEAHGGYTFCGLAALVILKKERSLNLKSLLQWVTSRQMRFEGGFQGRCNKLVDGCYSFWQAGLLPLLHRALHAQGDPALSMSHWMFHQQALQEYILMCCQCPAGGLLDKPGKSRDFYHTCYCLSGLSIAQHFGSGAMLHDVVMGVPENVLQPTHPVYNIGPDKVIQATTHFLQKPVPGF
|
COC(=O)N1CCC(CC1)CN(S(=O)(=O)c1ccccn1)[C@@H]1CN(Cc2cncn2C)c2c(C1)cc(cc2)C#N
| 0.00079 | 9.102373 |
COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1
| 1.664451 |
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLISPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTISLPSMYNDPQFGTSCEITGFGKENSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTKE
|
NC(=Nc1ccc(cc1)CC(=O)c1ccccc1)N
| 34 | 4.468521 |
NC(N)=Nc1ccc(CC(=O)c2ccccc2)cc1
| -1.306214 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNVIGRNLLTQIGCTLNF
|
NC(=O)c1ccc(cc1)S(=O)(=O)N([C@H]1CNC[C@@H]1N(S(=O)(=O)c1ccc(cc1)C(=O)N)Cc1ccccc1)Cc1ccccc1
| 0.036 | 7.443697 |
NC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CNC[C@@H]2N(Cc2ccccc2)S(=O)(=O)c2ccc(C(N)=O)cc2)cc1
| 0.601109 |
RMKQIEDKIEEIESKQKKIENEIARIKKLLQLTVWGIKQLQARIL
|
NCCCC[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](CCC(=O)N)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H]2N(C(=O)[C@H](NC(=O)[C@H](NC1=O)CCC(=O)O)CO)CCC2)CCC(=O)O)CC1=CN=C2C1=CC=CC2)CC1=CN=C2C1=CC=CC2)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N)C)C)C)N
| 2.2 | 5.657578 |
CC(C)C[C@H]1NC(=O)[C@@H](CC2=CN=C3CC=CC=C23)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CC2=CN=C3CC=CC=C23)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CO)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](N)CCCCN)CSSC[C@H](C(=O)N[C@H](C)C(=O)N[C@H](C)C(N)=O)NC1=O
| -0.543935 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGVGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
|
NC(=O)c1ccc(cc1)S(=O)(=O)N([C@H]1CNC[C@@H]1N(S(=O)(=O)c1ccc(cc1)C(=O)N)Cc1ccccc1)Cc1ccccc1
| 1.4 | 5.853872 |
NC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CNC[C@@H]2N(Cc2ccccc2)S(=O)(=O)c2ccc(C(N)=O)cc2)cc1
| -0.418095 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNVIGRNLLTQIGCTLNF
|
Nc1ccc(cc1)S(=O)(=O)N([C@H]1CNC[C@@H]1N(S(=O)(=O)c1ccc(cc1)N)Cc1ccccc1)Cc1ccccc1
| 0.128 | 6.89279 |
Nc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CNC[C@@H]2N(Cc2ccccc2)S(=O)(=O)c2ccc(N)cc2)cc1
| 0.247934 |
MTPASYNLAVRRAAPAVVNVYNRGLNTNSHNQLEIRTLGSGVIMDQRGYIITNKHVINDADQIIVALQDGRVFEALLVGSDSLTDLAVLKINATGGLPTIPINARRVPHIGDVVLAIGNPYNLGQTITQGIISATGRIGLNPTGRQNFLQTDASINHGNSGGALVNSLGELMGINTLSFDKSNDGETPEGIGFAIPFQLATKIMDKLIRDGRVIRGYIGIGGIVVNEVSPDGPAANAGIQVNDLIISVDNKPATMDQVAEIRPGSVIPVVVLQVTIQEYP
|
Oc1ccc(cc1)C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)CC1=CN=C2C1=CC=CC2)NC(=O)[C@H](C(C)C)N
| 4.85 | 5.314258 |
CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC1=CN=C2CC=CC=C12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
| -0.76403 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGVGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
|
Nc1ccc(cc1)S(=O)(=O)N([C@H]1CNC[C@@H]1N(S(=O)(=O)c1ccc(cc1)N)Cc1ccccc1)Cc1ccccc1
| 1 | 6 |
Nc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CNC[C@@H]2N(Cc2ccccc2)S(=O)(=O)c2ccc(N)cc2)cc1
| -0.324415 |
LVEPLTPSGTAPNQAQLRILKETELKRVKVLGSGAFGTVYKGIWVPEGETVKIPVAIKILANVEFMDEALIMASMDHPHLVRLLGVCLSPTIQLVTQLMPHGCLLEYVHEHKDNIGSQLLLNWCVQIAKGMMYLEERRLVHRDLAARNVLVKSPNHVKITDFGLARLLEGDEKEYNADGGKMPIKWMALECIHYRKFTHQSDVWSYGVTIWELMTFGGKPYDGIPTREIPDLLEKGERLPQPPICTIDVYMVMVKCWMIDADSRPKFKELAAEFSRMARDPQRYLVIQGDD
|
CCc1cc2c(s1)c(ncn2)Nc1ccc(c(c1)Cl)OCc1cccc(c1)F
| 0.066 | 7.180456 |
CCc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1
| 0.43235 |
AFDWDAYLEETGSEAAPAKCFKQAQNPPNNDFKIGMKLEALDPRNVTSTCIATVVGVLGSRLRLRLDGSDSQNDFWRLVDSTEIHAIGHCEKNGGMLQPPLGFCMNASSWPGYLCKILNNAMVAPEEIFQPEPPEPEENLFKVGQKLEAVDKKNPQLICCATVDAIKDDQIHVTFDGWRGAFDYWCNYRSRDIFPAGWCARSCHPMQPPGHK
|
CN(CCCC[C@@H](C(=O)O)N)C
| 10,000 | 2 |
CN(C)CCCC[C@H](N)C(=O)O
| -2.888731 |
PEIVDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLNEGHTVYLERHICGRLFGEKFRHFNALGGWGELQNSVKTFGETHPFTKLVVDLTDIDPDVAYSSVPYEKGFALLFYLEQLLGGPEIFLGFLKAYVEKFSYKSITTDDWKDFLYSYFKDKVDVLNQVDWNAWLYSPGLPPIKPNYDMTLTNACIALSQRWITAKEDDLNSFNATDLKDLSSHQLNEFLAQTLQRAPLPLGHIKRMQEVYNFNAINNSEIRFRWLRLCIQSKWEDAIPLALKMATEQGRMKFTRPLFKDLAAFDKSHDQAVRTYQEHKASMHPVTAMLVGKDLKVD
|
O=C([C@@H](C[P@](=O)([C@H](Cc1ccccc1)N)O)Cc1ccccc1)N[C@H](C(=O)O)Cc1ccccc1
| 0.0065 | 8.187087 |
N[C@@H](Cc1ccccc1)[P@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
| 1.07768 |
AFDWDAYLEETGSEAAPAKCFKQAQNPPNNDFKIGMKLEALDPRNVTSTCIATVVGVLGSRLRLRLDGSDSQNDFWRLVDSTEIHAIGHCEKNGGMLQPPLGFCMNASSWPGYLCKILNNAMVAPEEIFQPEPPEPEENLFKVGQKLEAVDKKNPQLICCATVDAIKDDQIHVTFDGWRGAFDYWCNYRSRDIFPAGWCARSCHPMQPPGHK
|
C/N=C/CCC[C@@H](C(=O)O)N
| 2,500 | 2.60206 |
C/N=C/CCC[C@H](N)C(=O)O
| -2.502763 |
RMKQIEDKIEEIESKQKKIENEIARIKKLLQLTVWGIKQLQARIL
|
NCCCC[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](CCC(=O)N)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H]2N(C(=O)[C@H](NC(=O)[C@H](NC1=O)CC(=O)O)Cc1ccc(cc1)O)CCC2)CCC(=O)O)CC1=c2ccccc2=NC1)CC1=c2ccccc2=NC1)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N)C)C)C)N
| 0.0025 | 8.60206 |
CC(C)C[C@H]1NC(=O)[C@@H](CC2=c3ccccc3=NC2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CC2=c3ccccc3=NC2)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](N)CCCCN)CSSC[C@H](C(=O)N[C@H](C)C(=O)N[C@H](C)C(N)=O)NC1=O
| 1.343711 |
RMKQIEDKIEEIESKQKKIENEIARIKKLLQLTVWGIKQLQARIL
|
NCCCC[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](CCC(=O)N)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H]2N(C(=O)[C@H](NC(=O)[C@H](NC1=O)CC(=O)O)Cc1ccc(cc1)O)CCC2)CCC(=O)O)CC1=c2ccccc2=NC1)CC1=c2ccccc2=NC1)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N)C)C)C)NC(=O)C
| 0.0025 | 8.60206 |
CC(=O)N[C@H](CCCCN)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H]1CSSC[C@H](C(=O)N[C@H](C)C(=O)N[C@H](C)C(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC2=c3ccccc3=NC2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CC2=c3ccccc3=NC2)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(=O)O)NC1=O
| 1.343711 |
RMKQIEDKIEEIESKQKKIENEIARIKKLLQLTVWGIKQLQARIL
|
NCCCC[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](CCC(=O)N)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H]2N(C(=O)[C@H](NC(=O)[C@H](NC1=O)CC(=O)O)Cc1ccc(cc1)O)CCC2)CCC(=O)O)CC1=CN=C2[C@@H]1C=CC=C2)CC1=c2ccccc2=NC1)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N)C)C)C)NC(=O)C
| 0.0025 | 8.60206 |
CC(=O)N[C@H](CCCCN)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H]1CSSC[C@H](C(=O)N[C@H](C)C(=O)N[C@H](C)C(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC2=c3ccccc3=NC2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CC2=CN=C3C=CC=C[C@H]23)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(=O)O)NC1=O
| 1.343711 |
RMKQIEDKIEEIESKQKKIENEIARIKKLLQLTVWGIKQLQARIL
|
NCCCC[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](CCC(=O)N)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H]2N(C(=O)[C@H](NC(=O)[C@H](NC1=O)CC(=O)O)Cc1ccc(cc1)O)CCC2)CCC(=O)O)CC1=c2ccccc2=NC1)CC1=c2ccccc2=NC1)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N)C)C)C)NC(=O)C
| 0.00007 | 10.154902 |
CC(=O)N[C@H](CCCCN)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H]1CSSC[C@H](C(=O)N[C@H](C)C(=O)N[C@H](C)C(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC2=c3ccccc3=NC2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CC2=c3ccccc3=NC2)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(=O)O)NC1=O
| 2.339205 |
SSRKELANAIRALSMDAVQKAKSGHPGAPMGMADIAEVLWRDFLKHNPQNPSWADRDRFVLSNGHGSMLIYSLLHLTGYDLPMEELKNFRQLHSKTPGHPEVGYTAGVETTTGPLGQGIANAVGMAIAEKTLAAQFNRPGHDIVDHYTYAFMGDGCMMEGISHEVCSLAGTLKLGKLIAFYDDNGISIDGHVEGWFTDDTAMRFEAYGWHVIRDIDGHDAASIKRAVEEARAVTDKPSLLMCKTIIGFGSPNKAGTHDSHGAPLGDAEIALTREQLGWKYAPFEIPSEIYAQWDAKEAGQAKESAWNEKFAAYAKAYPQEAAEFTRRMKGEMPSDFDAKAKEFIAKLQANPAKIASRKASQNAIEAFGPLLPEFLGGSADLAPSNLTLWSGSKAINEDAAGNYIHYGVREFGMTAIANGISLHGGFLPYTSTFLMFVEYARNAVRMAALMKQRQVMVYTHDSIGLGEDGPTHQPVEQVASLRVTPNMSTWRPCDQVESAVAWKYGVERQDGPTALILSRQNLAQQERTEEQLANIARGGYVLKDCAGQPELIFIATGSEVELAVAAYEKLTAEGVKARVVSMPSTDAFDKQDAAYRESVLPKAVTARVAVEAGIADYWYKYVGLNGAIVGMTTFGESAPAELLFEEFGFTVDNVVAKAKELLHHHH
|
OC[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
| 700 | 3.154902 |
O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO
| -2.148347 |
PQITLWKRPLVSIKVGGQIKEALLDTGADDTVIEEIALPGRWKPKMIGGIGGFIKVRQYDQIIIEICGKKAIGTVLVGPTPVNIIGRNMLTQLGCTLNF
|
O[C@H](CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc1cccnc1)C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1
| 0.0033 | 8.481486 |
CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
| 1.266413 |
PQITLWKRPLVSIKVGGQIKEALLDTGADDTVIEEIALPGRWKPKMIGGIGGFIKVRQYDQIIIEICGKKAIGTVLVGPTPVNIIGRNMLTQLGCTLNF
|
O[C@@H]([C@@H](NC(=O)c1cccc(c1C)O)CSc1ccccc1)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
| 0.0027 | 8.568636 |
Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
| 1.322284 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
|
O=C(Nc1n[nH]c2c1cc(cc2)N1CCCS1(=O)=O)Cc1ccc(cc1)N1CCCCC1
| 0.03 | 7.522879 |
O=C(Cc1ccc(N2CCCCC2)cc1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12
| 0.65187 |
MDKIIVKGARAHNLKNIDVEIPRGKLVVLTGLSGSGKSSLAFDTIYAEGQRRYVESLSAYARQFLGQMEKPDVDAIEGLSPAISIDQKTTSRNPRSTVGTVTEIYDYLRLLFARIGRPICPTHGIEIQSQTIEQMVDRLLSYPERTKMQILAPIDVVVDRIIIKDGIAARLADSLETALKLADGKVVVDVIGEGELLFSEKHACPYCGFSIGELEPRLFSFNSPFGACPDCDGLGAKLEVDLDLVIPNDELTLKEHAIAPWEPYYPQLLEAVCRHYGIPMDVPVKDLPKEQLDKILYGSGGEPIYFRYTNDFGQVREQYIAFEGVIPNVERRYRETSSDYIREQMEKYMAEQPCPTCQGYRLKKESLAVLVGGKHIGEVTAMSVTEALAFFDGLELTEKEAQIARLILREIRDRLGFLQNVGLDYLTLSRSAGTLSGGEAQRIRLATQIGSRLTGVLYVLDEPSIGLHQRDNDRLIATLKSMRDLGNTLIVVEHDEDTMLAADYLIDIGPGAGIHGGEVVAAGTPEEVMNDPNSLTGQYLSGKKFIPIPAERRRPDGRWLEVVGAREHNLKNVSVKIPLGTFVAVTGVSGSGKSTLVNEVLYKALAQKLHRAKAKPGEHRDIRGLEHLDKVIDIDQSPIGRTPRSNPATYTGVFDDIRDVFASTNEAKVRGYKKGRFSFNVKGGRCEACHGDGIIKIEMHFLPDVYVPCEVCHGKRYNRETLEVTYKGKNIAEVLDMTVEDALDFFASIPKIKRKLETLYDVGLGYMKLGQPATTLSGGEAQRVKLAAELHRRSNGRTLYILDEPTTGLHVDDIARLLDVLHRLVDNGDTVLVIEHNLDVIKTADYIIDLGPEGGDRGGQIVAVGTPEEVAEVKESHTGRYLKPILERDRARMQARYEA
|
O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
| 0.01 | 8 |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
| 0.957743 |
RAPDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGIANLASFPKM
|
N=CC1=NCc2c(N1)n(C1CCCCC1)c(c2)Cc1ccc(cc1)N1CCN(CC1)C
| 0.001 | 9 |
CN1CCN(c2ccc(Cc3cc4c(n3C3CCCCC3)NC(C=N)=NC4)cc2)CC1
| 1.598822 |
LALSLTADQMVSALLDAEPPILYSEYASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYPLYDLLLEMLDA
|
CC1CCN(CC1)CCOc1ccc(cc1)C(=O)c1c(sc2c1ccc(c2)O)c1ccc(cc1)O
| 0.00044 | 9.356547 |
CC1CCN(CCOc2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)CC1
| 1.827397 |
LALSLTADQMVSALLDAEPPILYSEYDPSMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMVPLYDLLLEMLDAHRL
|
Oc1ccc2c(c1)sc(c2C(=O)c1ccc(cc1)OCCN1CCCC1)c1ccc(cc1)O
| 0.040213 | 7.39563 |
O=C(c1ccc(OCCN2CCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
| 0.570294 |
CKIKVIGVGGGGSNAVNRMYEDGIEGVELYAINTDVQHLSTLKVPNKIQIGEKVTRGLGAGAKPEVGEEAALEDIDKIKEILRDTDMVFISAGLGGGTGTGAAPVIAKTAKEMGILTVAVATLPFRFEGPRKMEKALKGLEKLKESSDAYIVIHNDKIKELSNRTLTIKDAFKEVDSVLSKAVRGITSIVVTPAVINVDFADVRTTLEEGGLSIIGMGEGRGDEKADIAVEKAVTSPLLEGNTIEGARRLLVTIWTSEDIPYDIVDEVMERIHSKVHPEAEIIFGAVLEPQEQDFIRVAIVATDFPEEKFQVGEKEVKFKVIK
|
O[C@@H]1[C@@H](CO[P@@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1c(nc2c1[nH]c(N)nc2=O)N1CCOCC1
| 0.714 | 6.146302 |
Nc1nc(=O)c2nc(N3CCOCC3)n([C@@H]3O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1
| -0.230624 |
RKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKENKVPYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYIRKIGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQITDFGTAKVLFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLVAGLPPFRAGNEYLIFQKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRLGCEEMEGYGPLKAHPFFESVTWENLHQQTPPKLT
|
COc1cc2c(cc1OC)ncc1c2c2ccc(c(c2nc1N)C)N
| 0.06 | 7.221849 |
COc1cc2ncc3c(N)nc4c(C)c(N)ccc4c3c2cc1OC
| 0.458886 |
NTIQQLMMILNSASDQPSENLISYFNNCTVNPKESILKRVKDIGYIFKEKFAKAVGQGCVEIGSQRYKLGVRLYYRVMESMLKSEEERLSIQNFSKLLNDNIFHMSLLACALEVVMATYSRSTGTDLSFPWILNVLNLKAFDFYKVIESFIKAEGNLTREMIKHLERCEHRIMESLAWLSDSPLFDLIKQSKDKSTSLSLFYKKVYRLAYLRLNTLCERLLSEHPELEHIIWTLFQHTLQNEYELMRDRHLDQIMMCSMYGICKVKNIDLKFKIIVTAYKDLPHAVQETFKRVLIKEEEYDSIIVFYNSVFMQRLKTNILQYASTRPPTLSPIPHI
|
O=C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)CC(C)C)CC1=NC=NC1)CCC(=O)O)CC(C)C)Cc1ccc(cc1)O)CC(=O)O)CC(C)C
| 0.9 | 6.045757 |
CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)[C@@H](C)O
| -0.295081 |
NTIQQLMMILNSASDQPSENLISYFNNCTVNPKESILKRVKDIGYIFKEKFAKAVGQGCVEIGSQRYKLGVRLYYRVMESMLKSEEERLSIQNFSKLLNDNIFHMSLLACALEVVMATYSRSTGTDLSFPWILNVLNLKAFDFYKVIESFIKAEGNLTREMIKHLERCEHRIMESLAWLSDSPLFDLIKQSKDKSTSLSLFYKKVYRLAYLRLNTLCERLLSEHPELEHIIWTLFQHTLQNEYELMRDRHLDQIMMCSMYGICKVKNIDLKFKIIVTAYKDLPHAVQETFKRVLIKEEEYDSIIVFYNSVFMQRLKTNILQYASTRPPTLSPIPHI
|
O=C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)CC(C)C)CC1=NC=NC1)CCC(=O)O)CC(C)C)Cc1ccc(cc1)O)CC(=O)O
| 0.9 | 6.045757 |
CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C=O)CC(=O)O
| -0.295081 |
SSNDNIELVDFQNIMFYGDAEVGDNQQPFTFILDTGSANLWVPSVKCTTAGCLTKHLYDSSKSRTYEKDGTKVEMNYVSGTVSGFFSKDLVTVGNLSLPYKFIEVIDTNGFEPTYTASTFDGILGLGWKDLSIGSVDPIVVELKNQNKIENALFTFYLPVHDKHTGFLTIGGIEERFYEGPLTYEKLNHDLYWQITLDAHVGNIMLEKANCIVDSGTSAITVPTDFLNKMLQNLDVIKVPFLPFYVTLCNNSKLPTFEFTSENGKYTLEPEYYLQHIEDVGPGLCMLNIIGLDFPVPTFILGDPFMRKYFTVFDYDNHSVGIALAKKNL
|
NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)CN[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)CCC(=O)N)CC(C)C)CO)Cc1ccccc1)N
| 0.271 | 6.567031 |
CC(C)C[C@@H](CN[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN
| 0.039096 |
NQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRISVDDALQHPYINVWYDKQLDEREHTIEEWKELIYKEVMNS
|
CC(NS(=O)(=O)c1ccc(cc1)c1cnc2c(c1)c(ccc2)Nc1ccccn1)(C)C
| 0.15 | 6.823909 |
CC(C)(C)NS(=O)(=O)c1ccc(-c2cnc3cccc(Nc4ccccn4)c3c2)cc1
| 0.203776 |
NQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRISVDDALQHPYINVWYDKQLDEREHTIEEWKELIYKEVMNS
|
CC(NS(=O)(=O)c1ccc(cc1)c1cnc2c(c1)c(ccc2)NC1=NCC=CC1)(C)C
| 0.15 | 6.823909 |
CC(C)(C)NS(=O)(=O)c1ccc(-c2cnc3cccc(NC4=NCC=CC4)c3c2)cc1
| 0.203776 |
APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ
|
OC(=O)c1ccc2c(c1)C(=O)N(C2=O)[C@@H](C(=O)O)Cc1cccc2c1cccc2
| 7 | 5.154902 |
O=C(O)c1ccc2c(c1)C(=O)N([C@H](Cc1cccc3ccccc13)C(=O)O)C2=O
| -0.866189 |
MTKALFFDIAGTLVSFETHRIPSSTIEALEAAHAKGLKIFIATGRPKAIINNLSELQDRNLIDGYITMNGAYCFVGEEVIYKSAIPQEEVKAMAAFCEKKGVPCIFVEEHNISVCQPNEMVKKIFYDFLHVNVIPTVSFEEASNKEVIQMTPFITEEEEKEVLPSIPTCEIGRWYPAFADVTAKGDTKQKGIDEIIRHFGIKLEETMSFGDGGNDISMLRHAAIGVAMGQAKEDVKAAADYVTAPIDEDGISKAMKHFGII
|
O[V](=O)O
| 700 | 3.154902 |
O=[V](O)O
| -2.148347 |
MTKALFFDIAGTLVSFETHRIPSSTIEALEAAHAKGLKIFIATGRPKAIINNLSELQDRNLIDGYITMNGAYCFVGEEVIYKSAIPQEEVKAMAAFCEKKGVPCIFVEEHNISVCQPNEMVKKIFYDFLHVNVIPTVSFEEASNKEVIQMTPFITEEEEKEVLPSIPTCEIGRWYPAFADVTAKGDTKQKGIDEIIRHFGIKLEETMSFGDGGNDISMLRHAAIGVAMGQAKEDVKAAADYVTAPIDEDGISKAMKHFGII
|
O[W](O)(O)O
| 26 | 4.585027 |
O[W](O)(O)O
| -1.231524 |
MTKALFFDIDGTLVSFETHRIPSSTIEALEAAHAKGLKIFIATGRPKAIINNLSELQDRNLIDGYITMNGAYCFVGEEVIYKSAIPQEEVKAMAAFCEKKGVPCIFVEEHNISVCQPNEMVKKIFYDFLHVNVIPTVSFEEASNKEVIQMTPFITEEEEKEVLPSIPTCEIGRWYPAFADVTAKGDTKQKGIDEIIRHFGIKLEETMSFGDGGNDISMLRHAAIGVAMGQAKEDVKAAADYVTAPIDEDGISKAMKHFGII
|
O[W](O)(O)O
| 65 | 4.187087 |
O[W](O)(O)O
| -1.486635 |
EEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHVVVTARSKETLQKVVSHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILNHITNTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNGSIVVVSSLAGKVAYPMVAAYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLIDTETAMKAVSGIVHMQAAPKEECALEIIKGGALRQEEVYYDSSLWTTLLIRNPSRKILEFLYSTY
|
CC([C@H]1SC(=NC1=O)Nc1ccccc1F)C
| 0.012 | 7.920819 |
CC(C)[C@H]1SC(Nc2ccccc2F)=NC1=O
| 0.906981 |
KLHLRVVTLIEHPFVFTREVDDEGLCPAGQLCLDPMTNDSSMLDRLFSSLHSSNDTVPIKFKKCCYGYCIDLLEQLAEDMNFDFDLYIVGDGKYGAWKNGHWTGLVGDLLSGTANMAVTSFSINTARSQVIDFTSPFFSTSLGILVRTRGTELSGIHDPKLHHPSQGFRFGTVRESSAEDYVRQSFPEMHEYMRRYNVPATPDGVQYLKNDPEKLDAFIMDKALLDYEVSIDADCKLLTVGKPFAIEGYGIGLPPNSPLTSNISELISQYKSHGFMDVLHDKWY
|
OC[C@H](C(=O)O)N
| 0.2 | 6.69897 |
N[C@H](CO)C(=O)O
| 0.12368 |
KLHLRVVTLIEHPFVFTREVDDEGLCPAGQLCLDPMTNDSSMLDRLFSSLHSSNDTVPIKFKKCCYGYCIDLLEQLAEDMNFDFDLYIVGDGKYGAWKNGHWTGLVGDLLSGTANMAVTSFSINTARSQVIDFTSPFFSTSLGILVRTRGTELSGIHDPKLHHPSQGFRFGTVRESSAEDYVRQSFPEMHEYMRRYNVPATPDGVQYLKNDPEKLDAFIMDKALLDYEVSIDADCKLLTVGKPFAIEGYGIGLPPNSPLTSNISELISQYKSHGFMDVLHDKWYK
|
OC(=O)C1(N)CC1
| 0.14 | 6.853872 |
NC1(C(=O)O)CC1
| 0.222984 |
RPKLRVVTLVEHPFVFTRESDEDGQCPAGQLCLDPGTNDSARLDALFAALVNGSVPRTLRRCCYGYCIDLLERLAEDLAFDFELYIVGDGKYGALRDGRWTGLVGDLLAGRAHMAVTSFSINSARSQVVDFTSPFFSTSLGIMVRTRGTELSGIHDPKLHHPSQGFRFGTVWESSAEAYIKASFPEMHAHMRRHSAPTTPHGVAMLTSDPPKLNAFIMDKSLLDYEVSIDADCKLLTVGKPFAIEGYGIGLPQNSPLTSNLSEFISRYKSSGFIDLLHDKWY
|
NCC(=O)O
| 0.0164 | 7.785156 |
NCC(=O)O
| 0.820011 |
RPKLRVVTLVEHPFVFTRESDEDGQCPAGQLCLDPGTNDSARLDALFAALVNGSVPRTLRRCCYGYCIDLLERLAEDLAFDFELYIVGDGKYGALRDGRWTGLVGDLLAGRAHMAVTSFSINSARSQVVDFTSPFFSTSLGIMVRTRGTELSGIHDPKLHHPSQGFRFGTVWESSAEAYIKASFPEMHAHMRRHSAPTTPHGVAMLTSDPPKLNAFIMDKSLLDYEVSIDADCKLLTVGKPFAIEGYGIGLPQNSPLTSNLSEFISRYKSSGFIDLLHDKWY
|
OC[C@H](C(=O)O)N
| 0.163 | 6.787812 |
N[C@H](CO)C(=O)O
| 0.180635 |
LFGEPAEGIVISRFGMHADVESADGEVHRCNIRRTIRSLVTGDRVVWRPGKVKGIVEAVHERTSVLTRPVKPIAANIDQIVIVSAILPELSLNIIDRYLVGCETLQVEPLIVLNKIDLLDDEGMDFVNEQMDIYRNIGYRVLMVSSHTQDGLKPLEEALTGRISIFAGQSGVGKSSLLNALLGLQNEILTNTAARLYHFPHGGDVIDSPGVREFGLWHLEPEQITQGFVEFHDYLGHCKYRDCKHDADPGCAIREAVENGAIAETRFENYHRILESMA
|
O[C@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(N)nc2=O
| 1 | 6 |
Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@H]3O)c2[nH]1
| -0.324415 |
MRGSTRDQNGTWEMESNENFEGYMKALDIDFATRKIAVRLTQTKVIDQDGDNFKTKTTSTFRNYDVDFTVGVEFDEYTKSLDNRHVKALVTWEGDVLVCVQKGEKENRGWKQWIEGDKLYLELTCGDQVCRQVFKKKLVPR
|
OCC[C@@H](/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)C
| 0.07 | 7.154902 |
CC1=C(/C=C/C(C)=C/C=C/[C@@H](C)CCO)C(C)(C)CCC1
| 0.415968 |
KSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYSILSEVQQAVSQGSSDSQILDLSNRFYTLIPHDFGMKKPPLLNNADSVQAKVEMLDNLLDIEVAYSLLRGGSDDSSKDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKT
|
CCCN1CCC(CC1)c1nc2c([nH]1)cccc2C(=O)N
| 0.008 | 8.09691 |
CCCN1CCC(c2nc3c(C(N)=O)cccc3[nH]2)CC1
| 1.01987 |
KSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYSILSEVQQAVSQGSSDSQILDLSNRFYTLIPHDFGMKKPPLLNNADSVQAKAEMLDNLLDIEVAYSLLRGGSDDSSKDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKT
|
NC(=O)c1cccc2c1[nH]c(n2)[C@@]1(C)CCCN1
| 0.005 | 8.30103 |
C[C@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCCN1
| 1.150727 |
VSTINSTDALAMVEHSSELTLSITTPVGTKFVCRTPFIGTHTDKFLLVEMPKISADDLQYFFQEGFWMNIRAISPRGEGALIHFRSQLMHILQEPVPMAFLSIPNTMQVSQLRKEPRFELNLAGKVLFDEHRGDCELRDLSRSGCRFITPPLGKTYQVGDLVALEIFSDLRGTKTFPPLTGKICNLQRSLHHARYGLEFNEEGRNNAKNLLAQLKFNGTKLTLN
|
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]1n1cnc2c1[nH]c(N)nc2=O)O)O)n1cnc2c1[nH]c(N)nc2=O
| 0.0971 | 7.012781 |
Nc1nc(=O)c2ncn([C@@H]3O[C@@H]4CO[P@](=O)(O)O[C@@H]5[C@@H](CO[P@](=O)(O)O[C@H]4[C@H]3O)O[C@@H](n3cnc4c(=O)nc(N)[nH]c43)[C@@H]5O)c2[nH]1
| 0.324857 |
VRSQATQDLSEYYNRPYFDLRNLSGYREGNTVTFINHYQQTDVKLEGKDKDKIKDGNNENLDVFVVREGSGRQADNNSIGGITKTNRTQHIDTVQNVNLLVSKSTGQHTTSVTSTNYSIYKEEISLKELDFKLRKHLIDKHDLYKTEPKDSKIRVTMKNGDFYTFELNKKLQTHRMGDVIDGRNIEKIEVNL
|
OC[C@H]([C@H]([C@@H]1O[C@H](C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O
| 0.72 | 6.142667 |
CC(=O)N[C@@H]1[C@@H](O)C[C@H](C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
| -0.232954 |
VRSQATQDLSEYYNRPYFDLRNLSGYREGNTVTFINHYQQTDVKLEGKDKDKIKDGNNENLDVFVVREGSGRQADNNSIGGITKTNRTQHIDTVQNVNLLVSKSTGQHTTSVTSTNYSIYKEEISLKELDFKLRKHLIDKHDLYKTEPKDSKIRVTMKNGDFYTFELNKKLQTHRMGDVIDGRNIEKIEVNL
|
OC[C@H]1OC[C@@H]([C@H]([C@H]1O)O)O
| 0.72 | 6.142667 |
OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
| -0.232954 |
VRSQATQDLSEYYNRPYFDLRNLSGYREGNTVTFINHYQQTDVKLEGKDKDKIKDGNNENLDVFVVREGSGRQADNNSIGGITKTNRTQHIDTVQNVNLLVSKSTGQHTTSVTSTNYSIYKEEISLKELDFKLRKHLIDKHDLYKTEPKDSKIRVTMKNGDFYTFELNKKLQTHRMGDVIDGRNIEKIEVNL
|
O[C@@H]1CO[C@H]([C@H]([C@H]1O)O)C
| 0.72 | 6.142667 |
C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
| -0.232954 |
SMLPRLICINDYEQHAKSVLPKSIYDYYRSGANDEETLADNIAAFSRWKLYPRMLRNVAETDLSTSVLGQRVSMPICVGATAMQRMAHVDGELATVRACQSLGTGMMLSSWATSSIEEVAEAGPEALRWLQLYIYKDREVTKKLVRQAEKMGYKAIFVTVDTPYLGNRLDDVRNRFLAAYVAKAIDPSISWEDIKWLRRLTSLPIVAKGILRGDDAREAVKHGLNGILVSNHGARQLDGVPATIDVLPEIVEAVEGKVEVFLDGGVRKGTDVLKALALGAKAVFVGRPIVWGLAFQGEKGVQDVLEILKEEFRLAMALSGCQNVKVIDKTLVRKN
|
CCCCCCCCCCCCSc1[nH]nnc1C(=O)O
| 0.015 | 7.823909 |
CCCCCCCCCCCCSc1[nH]nnc1C(=O)O
| 0.844854 |
QALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEKIPVAIKELRANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGEYHAGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDE
|
CSCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C=O)C)CO)CO)C(C)C)Cc1ccc(cc1)O)C)CC(=O)O)C)Cc1ccccc1)CO)C)C)NC(=O)[C@@H](NC(=O)CNC(=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](CO)N)CC(C)C)C)Cc1ccc(cc1)O)C)C)C
| 13 | 4.886056 |
CSCC[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C=O)C(C)C
| -1.038541 |
ARSTNTFNYATYHTLDEIYDFMDLLVAEHPQLVSKLQIGRSYEGRPIYVLKFSTGGSNRPAIWIDLGIHSREWITQATGVWFAKKFTEDYGQDPSFTAILDSMDIFLEIVTNPDGFAFTHSQNRLWRKTRSVTSSSLCVGVDANRNWDAGFGKAGASSSPCSETYHGKYANSEVEVKSIVDFVKDHGNFKAFLSIHSYSQLLLYPYGYTTQSIPDKTELNQVAKSAVAALKSLYGTSYKYGSIITTIYQASGGSIDWSYNQGIKYSFTFELRDTGRYGFLLPASQIIPTAQETWLGVLTIMEHTVNN
|
ON(C[C@H](C(=O)O)Cc1ccccc1)O
| 0.15 | 6.823909 |
O=C(O)[C@H](Cc1ccccc1)CN(O)O
| 0.203776 |
ALNPELVQAVQHVVIGPSSLIVHFNEVIFGCVYHGTLLDNDGKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIGEHYVH
|
COc1cc2c(ccnc2cc1OCCCN1CCOCC1)Oc1ccc(cc1F)[C@@H]1C=N[C@@H](N(C1=O)C)Cc1ccccc1
| 0.0063 | 8.20066 |
COc1cc2c(Oc3ccc([C@@H]4C=N[C@H](Cc5ccccc5)N(C)C4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
| 1.086381 |
ERPTFYRQELNKTIWEVPERYQNLSPVYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARTRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPP
|
CCNC(=O)c1cn2c(c1C)c(ncn2)Nc1cc(ccc1C)C(=O)NOC
| 0.0224 | 7.649752 |
CCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NOC)ccc3C)c2c1C
| 0.733206 |
ERPTFYRQELNKTIWEVPERYQNLSPVGGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPP
|
CONC(=O)c1ccc(c(c1)Nc1ncnn2c1c(C)c(c2)C(=O)N[C@H](c1ccccc1)C)C
| 0.0048 | 8.318759 |
CONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)N[C@@H](C)c4ccccc4)c(C)c23)c1
| 1.162092 |
ALLRILKETEFKKIKVLGSGAFGTVYKGLWIPVKIPVAIKELRKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMNFYRALMDVVDADEY
|
Fc1cccc(c1)Cn1ncc2c1ccc(c2)Nc1ncnc(c1CNN1CCCCC1)N
| 0.165 | 6.782516 |
Nc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1CNN1CCCCC1
| 0.17724 |
SRKTYTLTDYLKNTYRLKLYSLRWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNYVKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYLCDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPSEPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISNEYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLYTLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKYPLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGTFEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWEYYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQISKALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP
|
CC#CCn1c(nc2c1c(=O)n(Cc1nc(C)c3c(n1)cccc3)c(=O)n2C)N1CCC[C@H](C1)N
| 0.001 | 9 |
CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
| 1.598822 |
DSEVALVTGATSGIGLEIARRLGKEGLRVFVCARGEEGLRTTLKELREAGVEADGRTCDVRSVPEIEALVAAVVERYGPVDVLVNNAGRPGGGATAELADELWLDVVETNLTGVFRVTKQVLKAGGMLERGTGRIVNIASTGGKQGVVHAAPYSASKHGVVGFTKALGLELARTGITVNAVCPGFVETPMAASVREHYSDIWEVSTEEAFDRITARVPIGRYVQPSEVAEMVAYLIGPGAAAVTAQALNVCGGLGNY
|
Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O
| 15 | 4.823909 |
Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
| -1.078382 |
QQVEALQGQVQHLQAAFSQYKKVELFPNGQSVGEKIFKTAGFVKPFTEAQLLCTQAGGQLASPRSAAENAALQQLVVAKNEAAFLSMTDSKTEGKFTYPTGESLVYSNWAPGEPNDDGGSEDCVEIFTNGKWNDRACGEKRLVVCEF
|
C=CCO[C@H]1O[C@H]([C@H](COC(=O)N)O)[C@H]([C@@H]([C@@H]1O)O)O
| 1,700 | 2.769551 |
C=CCO[C@H]1O[C@H]([C@@H](O)COC(N)=O)[C@@H](O)[C@H](O)[C@@H]1O
| -2.395388 |
NFEQSLKNLVVSEKILGYGSSGTVVFQGSFQGRPVAVKRMLIDFCDIALMEIKLLTESDDHPNVIRYYCSETTDRFLYIALELCNLNLQDLVESKYNPISLLRQIASGVAHLHSLKIIHRDLKPQNILVSTSSRFTADQQTGAENLRILISDFGLCKKLDSTSGWRAPELLEESNNLQTKRRLTRSIDIFSMGCVFYYILSKGKHPFGDKYSRESNIIRGIFSLDEMKCLHDRSLIAEATDLISQMIDHDPLKRPTAMKVLRHPLFWPKSKKLEFLLKVSDRLEIENRDPPSALLMKFDAGSDFVIPSGDWTVKFDKTFMDRKYHSSKLMDLLRALRNKYHHFMDLPEDIAELMGPVPDGFYDYFTKRFPNLLIGVYMIVKENLSDDQILREFLYS
|
O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
| 20.4 | 4.69037 |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
| -1.163991 |
DSRKTYTLTDYLKNTYRLKLYSLRWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNYVKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYLCDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPSEPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISNEYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLYTLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKYPLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGTFEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWEYYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQISKALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP
|
O=C(c1cnc2c(n1)cccc2)N1C[C@H]([C@H](C1)N)C(=O)N1CCCC1
| 0.065 | 7.187087 |
N[C@H]1CN(C(=O)c2cnc3ccccc3n2)C[C@H]1C(=O)N1CCCC1
| 0.436601 |
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