id int64 553 295M | buildingblock1_smiles stringclasses 271
values | buildingblock2_smiles stringclasses 693
values | buildingblock3_smiles stringclasses 866
values | molecule_smiles stringlengths 44 121 | protein_name stringclasses 3
values | binds int64 0 1 |
|---|---|---|---|---|---|---|
102,261,569 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | CC(F)(F)CN.Cl | CC(F)(F)CNc1nc(Nc2ccc([N+](=O)[O-])cn2)nc(N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1 | sEH | 0 |
226,024,766 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccncc1C(F)(F)F | Nc1nc2cc(Br)ccn2n1 | O=C(N[Dy])c1ccc2[nH]c(Nc3nc(NCc4ccncc4C(F)(F)F)nc(Nc4nc5cc(Br)ccn5n4)n3)nc2c1 | sEH | 0 |
215,737,418 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=CCSCCN | Nc1ccc2c(c1)COC2=O | C=CCSCCNc1nc(Nc2ccc3c(c2)COC3=O)nc(Nc2ccccc2C(=O)c2ccccc2C(=O)N[Dy])n1 | sEH | 0 |
140,318,922 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1 | Cn1nnc(N)n1 | Cn1nnc(Nc2nc(Nc3cc(F)cc(F)c3)nc(Nc3c(C(=O)O)cccc3C(=O)N[Dy])n2)n1 | BRD4 | 0 |
87,849,897 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)sc2c1CCCC2 | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(Nc3sc4c(c3C#N)CCCC4)nc(N[C@@H](C/C=C/c3ccccc3)C(=O)N[Dy])n2)[nH]n1 | BRD4 | 0 |
153,167,356 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | O=C(O)c1c(I)c(Nc2nc(NCCc3nnc4c(=O)[nH]ccn34)nc(NCc3ccc(-c4c[nH]c(=O)[nH]c4=O)cc3)n2)c(I)c(C(=O)N[Dy])c1I | HSA | 0 |
264,544,793 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(F)c1 | Nc1nc(-c2ccc(Cl)cc2)cs1 | O=C(C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc(Nc2ccc(Cl)c(F)c2)nc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1)N[Dy] | sEH | 0 |
101,923,971 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | C[Si](C)(C)C#Cc1ccc(N)cn1 | C[Si](C)(C)C#Cc1ccc(Nc2nc(NCCN3C(=O)c4ccccc4S3(=O)=O)nc(N[C@@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
71,279,067 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Cl.Cl.NCC(=O)Nc1nccs1 | NCc1ccsc1Br | O=C(CNc1nc(NCc2ccsc2Br)nc(N[C@@H](CCC(=O)OC2CCCCC2)C(=O)N[Dy])n1)Nc1nccs1 | BRD4 | 0 |
179,915,620 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CN1CCN(C(=O)CN)CC1 | Nc1ccc([N+](=O)[O-])c(F)c1 | CN1CCN(C(=O)CNc2nc(Nc3ccc([N+](=O)[O-])c(F)c3)nc(Nc3ccc(Br)c(C(=O)N[Dy])c3)n2)CC1 | HSA | 0 |
36,714,697 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | NCCC(O)C1CCCC1 | Cn1nccc1[C@@H]1OCC[C@H]1CN | COc1ccc(Nc2nc(NCCC(O)C3CCCC3)nc(NC[C@@H]3CCO[C@H]3c3ccnn3C)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
159,475,400 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(Cl)c1N | Nc1ccc2c(c1)CC(=O)N2 | Cc1ccnc(Cl)c1Nc1nc(Nc2cc(Br)cc(C(=O)N[Dy])c2)nc(Nc2ccc3c(c2)CC(=O)N3)n1 | sEH | 0 |
64,650,600 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cc1cc(N)n(-c2ccccc2)n1 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | Cc1cc(Nc2nc(NCc3cn(-c4ccccc4)nc3-c3ccncc3)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)n(-c2ccccc2)n1 | BRD4 | 0 |
36,466,883 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cl.NCc1nc2cnccc2s1 | CCOCCCN | CCOCCCNc1nc(NCc2nc3cnccc3s2)nc(Nc2ccc(OC)cc2C(=O)N[Dy])n1 | sEH | 0 |
193,330,145 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc(=O)nc[nH]1 | Nc1ncnc(Cl)c1Cl | O=C(N[Dy])c1ccc(Nc2nc(NCc3cc(=O)nc[nH]3)nc(Nc3ncnc(Cl)c3Cl)n2)c(OC(F)(F)F)c1 | sEH | 0 |
210,714,295 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nccnc1N | Cc1nnc(CCCN)s1.Cl | Cc1nnc(CCCNc2nc(Nc3cccc(C(=O)N[Dy])c3C(=O)O)nc(Nc3nccnc3C)n2)s1 | HSA | 0 |
896,995 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(F)c1 | Cc1nnsc1CN | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCc2snnc2C)nc(Nc2ccc(Cl)c(F)c2)n1 | HSA | 0 |
65,315,814 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1nc(-c2cccnc2)cs1 | COC(=O)c1sccc1N | COC(=O)c1sccc1Nc1nc(Nc2nc(-c3cccnc3)cs2)nc(N[C@H](Cc2ccc(C#N)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
118,088,178 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(Cl)ccc1N | Cl.NCCNC(N)=O | Cc1nc(Cl)ccc1Nc1nc(NCCNC(N)=O)nc(N[C@H](Cc2cc(F)cc(F)c2)C(=O)N[Dy])n1 | BRD4 | 0 |
123,367,176 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(Cl)c(N)c1.Cl | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | COc1ccc(Cl)c(Nc2nc(NCc3cn(-c4ccccc4)nc3-c3ccncc3)nc(N[C@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)c1 | BRD4 | 0 |
115,397,520 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1Cl | Cl.NCC(F)(F)C(F)(F)F | O=C(N[Dy])[C@@H](Nc1nc(NCC(F)(F)C(F)(F)F)nc(Nc2ccncc2Cl)n1)c1ccsc1 | BRD4 | 0 |
145,095,698 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1occc1N | Cl.NCC(F)(F)C(N)=O | COC(=O)c1occc1Nc1nc(NCC(F)(F)C(N)=O)nc(Nc2c(Cl)cc(Cl)nc2C(=O)N[Dy])n1 | sEH | 0 |
14,561,873 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | Cc1ccc(S(C)(=O)=O)cc1N | NCCc1ncc(Br)s1 | Cc1ccc(S(C)(=O)=O)cc1Nc1nc(NCCc2ncc(Br)s2)nc(N2CCN(C(=O)OC(C)(C)C)C2C(=O)N[Dy])n1 | sEH | 0 |
102,765,101 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ncc1CN | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | Cc1cc(F)ncc1CNc1nc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)nc(N[C@@H](Cc2ccccc2F)C(=O)N[Dy])n1 | sEH | 0 |
56,445,554 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ccc(-c2cnco2)cc1 | Nc1cn[nH]c1 | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(Nc3ccc(-c4cnco4)cc3)nc(Nc3cn[nH]c3)n2)cc1 | sEH | 0 |
187,164,612 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | N#Cc1ccc(N)cc1C(F)(F)F | N#Cc1ccc(Nc2nc(Nc3ccc(C(=O)N[Dy])c([N+](=O)[O-])c3)nc(Nc3cc(Cl)ncn3)n2)cc1C(F)(F)F | BRD4 | 0 |
148,685,478 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccn1-c1ccccc1 | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(NCc2nccn2-c2ccccc2)nc(Nc2c(F)cc(Br)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
86,913,209 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | C=CCOC(C)CN | C=CCOC(C)CNc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(N[C@@H](C(=O)N[Dy])C2CCCCC2)n1 | sEH | 0 |
171,833,041 | O=C(Nc1cc(Cl)ncc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(NCCc2coc3ccccc23)nc(Nc2cc(Cl)ncc2C(=O)N[Dy])n1 | HSA | 0 |
55,176,975 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1Cl | C=CCOC(C)CN | C=CCOC(C)CNc1nc(Nc2ccc(Cl)c(C#N)c2)nc(Nc2cc(C(=O)N[Dy])ccc2C)n1 | BRD4 | 0 |
81,036,098 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | Cc1ccncc1Nc1nc(NCC2CC(=O)N(Cc3ccccc3)C2)nc(NC2(C(=O)N[Dy])CCc3ccccc32)n1 | sEH | 0 |
159,160,021 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCN1C(=O)C[C@H](CN)[C@H]1c1ccncc1 | Nc1ccc(Cl)nc1 | CCN1C(=O)C[C@H](CNc2nc(Nc3ccc(Cl)nc3)nc(Nc3cc(Br)cc(C(=O)N[Dy])c3)n2)[C@H]1c1ccncc1 | HSA | 0 |
282,339,188 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CNC(=O)c1cc(Oc2ccc(Nc3nc(Nc4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)nc(N4CSC[C@H]4C(=O)N[Dy])n3)cc2)ccn1 | sEH | 0 |
56,323,027 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | NCCC(=O)NC1CCCC1 | C#CCOc1ccc(CN)cc1.Cl | C#CCOc1ccc(CNc2nc(NCCC(=O)NC3CCCC3)nc(NC(CC(=O)N[Dy])c3ccc(C)cc3)n2)cc1 | HSA | 0 |
260,266,080 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Nc1ccc2ncoc2c1 | N#Cc1cc(F)ccc1N | N#Cc1cc(F)ccc1Nc1nc(Nc2ccc3ncoc3c2)nc(N[C@H](CC(=O)N[Dy])c2cccc([N+](=O)[O-])c2)n1 | BRD4 | 0 |
123,199,748 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC1COCCN1CCN.Cl.Cl | Nc1cc(=O)[nH]c(=O)[nH]1 | CCC1COCCN1CCNc1nc(Nc2cc(=O)[nH]c(=O)[nH]2)nc(N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | sEH | 0 |
117,111,286 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C(F)(F)F | NCc1ccsc1 | O=C(N[Dy])[C@@H](CCC1CCCCC1)Nc1nc(NCc2ccsc2)nc(NCC(F)(F)C(F)(F)F)n1 | HSA | 0 |
182,959,572 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Br)cn1 | Cl.NCCCNC(=O)C1CCC1 | O=C(O)c1cc(Nc2nc(NCCCNC(=O)C3CCC3)nc(Nc3cnc(Br)cn3)n2)ccc1C(=O)N[Dy] | BRD4 | 0 |
286,501,075 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | CCON(CC)C(=O)CN.Cl | CCON(CC)C(=O)CNc1nc(Nc2ncc(F)cn2)nc(N2Cc3ccccc3C[C@H]2C(=O)N[Dy])n1 | HSA | 0 |
59,379,486 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C(N)=O | Nc1ccc2ncccc2c1 | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NCC(F)(F)C(N)=O)nc(Nc2ccc3ncccc3c2)n1 | BRD4 | 0 |
160,657,943 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn[nH]c1 | Nc1ccc2nccn2c1 | O=C(N[Dy])c1ccc(Br)cc1Nc1nc(NCc2cn[nH]c2)nc(Nc2ccc3nccn3c2)n1 | sEH | 0 |
90,688,170 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1[N+](=O)[O-] | Cl.Cl.NCc1cc(=O)nc[nH]1 | COc1ccc(Nc2nc(NCc3cc(=O)nc[nH]3)nc(N[C@@H](Cc3c(F)c(F)c(F)c(F)c3F)C(=O)N[Dy])n2)cc1[N+](=O)[O-] | BRD4 | 0 |
280,989,275 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ncccc12 | NCc1ccc(F)nc1 | O=C(N[Dy])[C@@H]1CCCN1c1nc(NCc2ccc(F)nc2)nc(Nc2cccc3ncccc23)n1 | sEH | 0 |
30,688,514 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | COC(=O)c1ccc(N)cc1O | COC(=O)c1nccnc1N | COC(=O)c1ccc(Nc2nc(Nc3cnc(OC)cc3C(=O)N[Dy])nc(Nc3nccnc3C(=O)OC)n2)cc1O | sEH | 0 |
295,237,949 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ncco1 | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | Cn1ccnc1Cn1c(CCCNc2nc(Nc3ncco3)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)nc2c1CCCC2 | sEH | 0 |
193,839,665 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1ccccc1-c1nnn[nH]1 | Nc1nc(=O)[nH]cc1Br | O=C(N[Dy])c1ccc(Nc2nc(Nc3ccccc3-c3nnn[nH]3)nc(Nc3nc(=O)[nH]cc3Br)n2)c(OC(F)(F)F)c1 | sEH | 0 |
44,256,737 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Nc1ccc(O)cc1Cl | Nc1ccncc1[N+](=O)[O-] | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(Nc2ccc(O)cc2Cl)nc(Nc2ccncc2[N+](=O)[O-])n1)C(=O)N[Dy] | sEH | 0 |
82,508,716 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | Cl.NCC1CC(CC(N)=O)CO1 | NC(=O)CC1COC(CNc2nc(NCc3cc(-c4ccccc4)[nH]n3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)C1 | HSA | 0 |
144,671,968 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)c(F)c1 | Nc1cn2nc(Cl)ccc2n1 | O=C(N[Dy])c1nc(Cl)c(Cl)c(Nc2nc(Nc3cc(F)c(F)c(F)c3)nc(Nc3cn4nc(Cl)ccc4n3)n2)c1Cl | HSA | 0 |
216,765,472 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(F)cc(F)n1 | Cl.NCC(F)(F)C1CC1 | O=C(N[Dy])c1ccccc1C(=O)c1ccccc1Nc1nc(NCC(F)(F)C2CC2)nc(Nc2nc(F)cc(F)n2)n1 | HSA | 0 |
37,949,992 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1ccc(F)c([N+](=O)[O-])c1 | CCOc1ccnc(N)c1 | CCOc1ccnc(Nc2nc(Nc3ccc(F)c([N+](=O)[O-])c3)nc(N[C@H](C(=O)N[Dy])c3ccc(OC)cc3)n2)c1 | HSA | 0 |
65,807,053 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cc1nc(N)ccc1[N+](=O)[O-] | Nc1ncnc(=O)[nH]1 | Cc1nc(Nc2nc(Nc3ncnc(=O)[nH]3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)ccc1[N+](=O)[O-] | HSA | 0 |
38,455,735 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | Nc1nccnc1Cl | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2ccc(SC)c(C#N)c2)nc(Nc2nccnc2Cl)n1 | HSA | 0 |
260,838,428 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Cl.Cl.N=C(N)CCCN | NCc1cn2cccc(F)c2n1 | N=C(CCCN)Nc1nc(NCc2cn3cccc(F)c3n2)nc(N[C@H](CC(=O)N[Dy])c2cccs2)n1 | sEH | 0 |
212,941,609 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc(Br)cc2cccnc12 | Cl.Cl.NCc1ccncc1C(F)(F)F | O=C(N[Dy])c1c(F)cccc1Nc1nc(NCc2ccncc2C(F)(F)F)nc(NCc2cc(Br)cc3cccnc23)n1 | HSA | 0 |
192,445,062 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cn1nccc1CN | Cc1ccc([N+](=O)[O-])c(N)n1 | Cc1ccc([N+](=O)[O-])c(Nc2nc(NCc3ccnn3C)nc(Nc3ccc(C(=O)N[Dy])cc3O)n2)n1 | BRD4 | 0 |
83,829,385 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccccc2Cl)cs1 | Nc1nc2ccccc2o1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3nc4ccccc4o3)nc(Nc3nc(-c4ccccc4Cl)cs3)n2)CC1 | HSA | 0 |
281,714,211 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnnn1 | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(NCCn3cnnn3)nc(N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[Dy])n2)nc1C | BRD4 | 0 |
42,359,068 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1ccc2c(c1)CNCC2 | Nc1cccc(N2CCCC2)c1 | CS(=O)(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(Nc3cccc(N4CCCC4)c3)nc(Nc3ccc4c(c3)CNCC4)n2)c1 | HSA | 0 |
189,483,407 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1F | NCc1noc2c1COCC2 | O=C(N[Dy])c1ccc(Nc2nc(NCc3noc4c3COCC4)nc(Nc3cccnc3F)n2)c(C(F)(F)F)c1 | sEH | 0 |
7,356,400 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | Nc1nc(F)cc(F)n1 | C=CCC(Nc1nc(NCc2ccccc2CS(=O)(=O)N2CCOCC2)nc(Nc2nc(F)cc(F)n2)n1)C(=O)N[Dy] | HSA | 0 |
239,755,093 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | CC1(CCCCN)OCCO1 | Cl.NCC(=O)NCc1ccncc1 | CC1(CCCCNc2nc(NCC(=O)N[Dy])nc(NCC(=O)NCc3ccncc3)n2)OCCO1 | HSA | 0 |
73,457,828 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC(=O)Nc1nccs1 | Nc1nccc(=O)[nH]1 | O=C(CNc1nc(Nc2nccc(=O)[nH]2)nc(NC(CCc2ccccc2)C(=O)N[Dy])n1)Nc1nccs1 | sEH | 0 |
119,552,449 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | COc1ccncc1CN | COc1ccncc1CNc1nc(NCc2ccc3[nH]ccc3c2)nc(N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[Dy])n1 | HSA | 0 |
234,245,858 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | C=C(Cl)CN.Cl | Cc1cc(=O)oc2cc(N)ccc12 | C=C(Cl)CNc1nc(Nc2ccc3c(C)cc(=O)oc3c2)nc(N2CC(C(=O)N[Dy])C2)n1 | sEH | 0 |
169,602,796 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CCOC1 | Cn1ncc2cc(N)ccc21 | Cn1ncc2cc(Nc3nc(NCC4(CO)CCOC4)nc(Nc4cc(Cl)ccc4C(=O)N[Dy])n3)ccc21 | HSA | 0 |
249,850,305 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1F | Cl.NCCS(=O)(=O)Nc1ccccc1 | Cc1cc(Nc2nc(NCCS(=O)(=O)Nc3ccccc3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)ccc1F | BRD4 | 0 |
55,718,676 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CN1CCN(CCN)CC1 | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCCN3CCN(C)CC3)nc(Nc3cc(Cl)nc(Cl)c3[N+](=O)[O-])n2)cc1 | BRD4 | 0 |
122,247,057 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | CCC(CC)(CN)OC | CCC(CC)(CNc1nc(NCc2c(F)ccc(F)c2OC)nc(N[C@H](Cc2ccc(Cl)cc2)C(=O)N[Dy])n1)OC | BRD4 | 0 |
184,258,676 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | CN(C)C1(CN)CCSC1 | Cl.Nc1cc(O)ccn1 | CN(C)C1(CNc2nc(Nc3ccc(C(=O)N[Dy])c(Cl)c3)nc(Nc3cc(O)ccn3)n2)CCSC1 | sEH | 0 |
232,344,943 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(CN)cn1.Cl.Cl | Br.Br.NCC1CCCN1c1cccnn1 | COc1cnc(CNc2nc(NCC3CCCN3c3cccnn3)nc(N3CCCC3C(=O)N[Dy])n2)cn1 | HSA | 0 |
197,829,428 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCCO1 | CC(C)(C#N)c1ccc(N)cc1 | CC(C)(C#N)c1ccc(Nc2nc(NC[C@@H]3CCCO3)nc(Nc3ccc(Cl)c(C(=O)N[Dy])c3)n2)cc1 | sEH | 0 |
172,540,666 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(OCCCN)c1C.Cl | Cl.Cl.NCCC(=O)Nc1ccncc1 | Cc1cccc(OCCCNc2nc(NCCC(=O)Nc3ccncc3)nc(Nc3cc(F)c(Br)cc3C(=O)N[Dy])n2)c1C | HSA | 0 |
19,575,535 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ncc(Cl)cc1F | Nc1nc(-c2ccc(Cl)cc2)cs1 | CC(OC(C)(C)C)C(Nc1nc(Nc2nc(-c3ccc(Cl)cc3)cs2)nc(Nc2ncc(Cl)cc2F)n1)C(=O)N[Dy] | HSA | 0 |
290,233,083 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(CN)ccc1C(C)O.Cl.Cl | Nc1cc[nH]c(=O)n1 | Cc1nc(CNc2nc(Nc3cc[nH]c(=O)n3)nc(N3CC[C@@H]3C(=O)N[Dy])n2)ccc1C(C)O | BRD4 | 0 |
230,575,238 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#CC1=C(N)CCC1 | COc1ccc(N)nc1 | COc1ccc(Nc2nc(NC3=C(C#N)CCC3)nc(Nc3ncc(Br)nc3C(=O)N[Dy])n2)nc1 | sEH | 0 |
224,730,020 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1nc(Cl)ncc1N | Cl.Cl.NCc1nc2c(s1)CCC2 | COc1nc(Cl)ncc1Nc1nc(NCc2nc3c(s2)CCC3)nc(Nc2nc(Cl)ccc2C(=O)N[Dy])n1 | sEH | 0 |
240,751,111 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1CO | Cc1ccc(O)c(CN)n1.Cl.Cl | Cc1ccc(O)c(CNc2nc(NCC(=O)N[Dy])nc(Nc3ncccc3CO)n2)n1 | HSA | 0 |
103,140,509 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | Nc1ccc2c(c1)CCC2=O | O=C1CCc2cc(Nc3nc(NCC4(CO)CC5C=CC4C5)nc(N[C@@H](Cc4ccccc4F)C(=O)N[Dy])n3)ccc21 | sEH | 0 |
292,043,443 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(F)(F)CN.Cl | Nc1cc(C2CC2)[nH]n1 | CC(F)(F)CNc1nc(Nc2cc(C3CC3)[nH]n2)nc(N2C[C@@H](O)C[C@@H]2C(=O)N[Dy])n1 | HSA | 0 |
110,462,311 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(CN)ccc1C(C)O.Cl.Cl | Cl.NC1CCC(=O)CC1 | Cc1nc(CNc2nc(NC3CCC(=O)CC3)nc(N[C@@H]3CC[C@H](C(=O)N[Dy])C3)n2)ccc1C(C)O | HSA | 0 |
19,220,131 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | N#Cc1c(N)sc2c1CCCC2 | COc1cc2nc(Cl)nc(N)c2cc1OC | COc1cc2nc(Cl)nc(Nc3nc(Nc4sc5c(c4C#N)CCCC5)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n3)c2cc1OC | HSA | 0 |
82,007,239 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1nc(Cl)ncc1N | NCC1CN2CCN1CC2 | COc1nc(Cl)ncc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2CN3CCN2CC3)n1 | HSA | 0 |
168,235,726 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.N=C(N)CCCN | N#CC1=C(N)CCC1 | N#CC1=C(Nc2nc(NC(=N)CCCN)nc(Nc3cc(Cl)cc(C(=O)N[Dy])c3)n2)CCC1 | HSA | 0 |
13,983,590 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(F)cc1CO | Nc1ccc2cc(Br)ccc2c1 | CC(C)(C)OC(=O)CCC(Nc1nc(Nc2ccc3cc(Br)ccc3c2)nc(Nc2ccc(F)cc2CO)n1)C(=O)N[Dy] | sEH | 0 |
289,265,447 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCOC1 | Nc1ccc2cn[nH]c2c1 | O=C(N[Dy])[C@H]1CCCCN1c1nc(NCC2(F)CCOC2)nc(Nc2ccc3cn[nH]c3c2)n1 | sEH | 0 |
258,024,292 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Nc1ccc(F)cc1CO | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | O=C(C[C@@H](Nc1nc(NC[C@@H]2CCO[C@@H]2c2nc(C3CC3)no2)nc(Nc2ccc(F)cc2CO)n1)c1ccc(Cl)cc1)N[Dy] | HSA | 0 |
126,741,548 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccn1 | Cl.Nc1ncns1 | Cc1cc(Nc2nc(Nc3ncns3)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)ccn1 | sEH | 0 |
181,145,898 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)nc1 | NCC12CC=CC(C1)OC2 | COc1cnc(Nc2nc(NCC34CC=CC(C3)OC4)nc(Nc3ccc(Br)cc3C(=O)N[Dy])n2)nc1 | BRD4 | 0 |
263,118,606 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(C(N)=O)=NO1 | Cc1cc(C)nc(N)n1 | Cc1cc(C)nc(Nc2nc(NCC3CC(C(N)=O)=NO3)nc(N[C@@H](C/C=C/c3ccccc3)CC(=O)N[Dy])n2)n1 | BRD4 | 0 |
79,939,914 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | Br.Br.NCC1CCCN1c1cccnn1 | Cc1ccccc1-n1nc(C)c(CNc2nc(NCC3CCCN3c3cccnn3)nc(NC3(C(=O)N[Dy])CCOCC3)n2)c1C | BRD4 | 0 |
248,956,547 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(C(N)=O)=NO1 | CS(=O)CC(O)CN.Cl | CS(=O)CC(O)CNc1nc(NCC2CC(C(N)=O)=NO2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1 | sEH | 0 |
48,045,481 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CCOC(=O)c1cnc(SC)nc1N | Nc1ccc2nccnc2c1 | CCOC(=O)c1cnc(SC)nc1Nc1nc(Nc2ccc3nccnc3c2)nc(Nc2c(Br)cc(C)cc2C(=O)N[Dy])n1 | HSA | 0 |
228,713,723 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | Nc1ccsc1.O=C(O)C(=O)O | Nc1cccc(N2CCOCC2)c1 | O=C(N[Dy])c1ccc(NCc2cnc3nc(Nc4nc(Nc5ccsc5)nc(Nc5cccc(N6CCOCC6)c5)n4)[nH]c(=O)c3n2)cc1 | sEH | 0 |
273,941,777 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Cl.Cl.NCCn1cnc2ccsc2c1=O | Cl.NCC(F)(F)C1CC1 | O=C(C[C@H](Nc1nc(NCCn2cnc3ccsc3c2=O)nc(NCC(F)(F)C2CC2)n1)c1ccc(F)cc1)N[Dy] | sEH | 0 |
194,699,432 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | NCCC1SCCS1 | Nc1ccncc1[N+](=O)[O-] | O=C(N[Dy])c1ccc(Nc2nc(NCCC3SCCS3)nc(Nc3ccncc3[N+](=O)[O-])n2)nc1 | sEH | 0 |
13,871,048 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1c[nH]c2ccccc12 | Cc1cc(N)ccc1Cl | Cc1cc(Nc2nc(NCc3c[nH]c4ccccc34)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)ccc1Cl | sEH | 0 |
34,261,458 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Nc1nc(C2CC2)cs1 | COc1ccc(C(=O)N[Dy])c(Nc2nc(NC[C@@H]3CCO[C@H]3c3cn[nH]c3)nc(Nc3nc(C4CC4)cs3)n2)c1 | BRD4 | 0 |
194,949,869 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)nc1 | Cc1ccnc(N)c1 | Cc1ccnc(Nc2nc(Nc3cnc(Cl)nc3)nc(Nc3ccc(C(=O)N[Dy])cn3)n2)c1 | sEH | 0 |
103,270,532 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])[C@H](Cc1ccccc1F)Nc1nc(NCc2nnc3ncccn23)nc(Nc2cc(Cl)ncn2)n1 | sEH | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.