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 |
|---|---|---|---|---|---|---|
81,799,145 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCC(C)(O)CCN | Nc1nc2ccccc2o1 | CCC(C)(O)CCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc3ccccc3o2)n1 | sEH | 1 |
53,185,287 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(C(=O)N2CCOCC2)cc1 | NCc1ccc(CN2CCCC2=O)cc1 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(Nc2ccc(C(=O)N3CCOCC3)cc2)n1 | BRD4 | 1 |
181,508,659 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | NCCc1coc2ccccc12 | O=C(N[Dy])c1cc(Br)ccc1Nc1nc(NCCc2coc3ccccc23)nc(NCc2cnc3n2CCOC3)n1 | HSA | 1 |
248,263,877 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | O=C(C[C@@H](Cc1ccc(Cl)cc1Cl)Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2ccc3c(c2)CCCC3=O)n1)N[Dy] | sEH | 1 |
206,457,610 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NCc1ccncc1 | Nc1cncc(F)c1 | O=C(CNc1nc(Nc2cncc(F)c2)nc(Nc2ccc3cc(C(=O)N[Dy])ccc3c2)n1)NCc1ccncc1 | HSA | 1 |
89,117,385 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1ccc2c(c1)CNC2=O | O=C1NCc2cc(Nc3nc(Nc4cc(N5CCNCC5)ccc4[N+](=O)[O-])nc(N[C@@H](CC4CC4)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
19,478,772 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)CNCC2 | Cc1ccsc1CN | Cc1ccsc1CNc1nc(Nc2ccc3c(c2)CNCC3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | BRD4 | 1 |
193,400,817 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(C(N)=O)=NO1 | Nc1ccc2c(c1)CNC2=O | NC(=O)C1=NOC(CNc2nc(Nc3ccc4c(c3)CNC4=O)nc(Nc3ccc(C(=O)N[Dy])cc3OC(F)(F)F)n2)C1 | BRD4 | 1 |
202,476,616 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])c1cc(F)ccc1Nc1nc(NCc2nnc3ncccn23)nc(Nc2ccc(N3CCC=C(N4CCOCC4)C3=O)cc2)n1 | HSA | 1 |
187,506,156 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | CCOC(CN)CN(C)C | Br.Br.NCC1CCCN1c1cccnn1 | CCOC(CNc1nc(NCC2CCCN2c2cccnn2)nc(Nc2ccc(C(=O)N[Dy])cc2)n1)CN(C)C | BRD4 | 1 |
221,276,380 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cncnc1N | Cl.NCc1nnc2ncccn12 | CCOC(=O)c1cncnc1Nc1nc(NCc2nnc3ncccn23)nc(Nc2cnccc2C(=O)N[Dy])n1 | HSA | 1 |
82,600,145 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(C(F)(F)F)c1 | Cc1ccc([N+](=O)[O-])c(N)n1 | Cc1ccc([N+](=O)[O-])c(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)n1 | sEH | 1 |
260,474,094 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | CCC(CN)Oc1ccccc1C.Cl | Cc1cc([N+](=O)[O-])c(Cl)cc1N | CCC(CNc1nc(Nc2cc(Cl)c([N+](=O)[O-])cc2C)nc(N[C@H](CC(=O)N[Dy])c2cccs2)n1)Oc1ccccc1C | BRD4 | 1 |
18,688,494 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CNC(=O)c1ccc(N)cc1F | Cc1cccc2sc(N)nc12 | CNC(=O)c1ccc(Nc2nc(Nc3nc4c(C)cccc4s3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)cc1F | BRD4 | 1 |
82,571,090 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)nnc1Cl | Cc1cc(N)ncc1[N+](=O)[O-] | Cc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(Cl)nnc3Cl)n2)ncc1[N+](=O)[O-] | sEH | 1 |
83,832,536 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(C2CC2)cs1 | Cc1ccc(CN)c(Cl)n1 | Cc1ccc(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3nc(C4CC4)cs3)n2)c(Cl)n1 | sEH | 1 |
16,366,275 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(=O)c1cccc(N)c1 | Cc1cscc1CN | CC(=O)c1cccc(Nc2nc(NCc3cscc3C)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)c1 | BRD4 | 1 |
19,372,318 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)c(O)c(Cl)c1 | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)s1 | HSA | 1 |
81,836,042 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCS(=O)(=O)N1CC(CN)C1.Cl | CC12CCC(CN)(C1)OC2.Cl | CCS(=O)(=O)N1CC(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC34CCC(C)(CO3)C4)n2)C1 | sEH | 1 |
82,426,976 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | Cc1ccc(S(C)(=O)=O)cc1N | Cc1ccc(S(C)(=O)=O)cc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cnc(C#N)c(C(F)(F)F)c2)n1 | sEH | 1 |
82,127,861 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(CCN)s1.Cl.Cl | Cl.Cn1cc(CN)c(Br)n1 | Cc1cnc(CCNc2nc(NCc3cn(C)nc3Br)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)s1 | sEH | 1 |
182,474,274 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | Cn1cc(Nc2nc(NCc3ccc(N4CCOCC4)cc3C(F)(F)F)nc(Nc3ccc(C(=O)N[Dy])c(C(=O)O)c3)n2)ccc1=O | BRD4 | 1 |
82,087,412 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | Cc1nc(Cl)c(N)c(Cl)n1 | Cc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3c(Cl)nc(C)nc3Cl)n2)on1 | sEH | 1 |
267,077,750 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(c2ccc(N)cc2F)CC1 | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | sEH | 1 |
8,640,764 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cn[nH]c1 | COC(=O)c1cncc(N)c1 | C=CCC[C@@H](Nc1nc(Nc2cn[nH]c2)nc(Nc2cncc(C(=O)OC)c2)n1)C(=O)N[Dy] | sEH | 1 |
16,850,932 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | Nc1cn2nc(Cl)ccc2n1 | CC(C)(C)OCC(Nc1nc(NCc2cncc(F)c2)nc(Nc2cn3nc(Cl)ccc3n2)n1)C(=O)N[Dy] | HSA | 1 |
191,817,262 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CCN)C(=O)N1.Cl | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(NCCC2CC(C)(C)NC2=O)nc(Nc2ccc(C(=O)N[Dy])cc2O)n1 | HSA | 1 |
7,856,760 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1c(F)cc(N)cc1F | CC(C)(CN)C(=O)N1CCCC1 | C=CCC[C@@H](Nc1nc(NCC(C)(C)C(=O)N2CCCC2)nc(Nc2cc(F)c(OC)c(F)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
127,698,462 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1c(N)cccc1F | CCC(CN)Oc1ccccc1C.Cl | CCC(CNc1nc(Nc2cccc(F)c2OC)nc(N[C@H](Cc2csc3ccccc23)C(=O)N[Dy])n1)Oc1ccccc1C | BRD4 | 1 |
7,094,069 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC12CC3CC(CC(C3)C1)C2 | Nc1ccc(Br)c(F)n1 | C=CCC(Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(Nc2ccc(Br)c(F)n2)n1)C(=O)N[Dy] | sEH | 1 |
182,611,657 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(NCc3nnc(-c4ccncc4)[nH]3)nc(Nc3ccc(C(=O)N[Dy])c(C(=O)O)c3)n2)[nH]n1 | HSA | 1 |
46,522,778 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | NCc1cc(F)cc(F)c1 | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(NCCC2CSC2)nc(NCc2cc(F)cc(F)c2)n1 | sEH | 1 |
83,386,067 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | NCC1CCC2CC2C1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCC3CN(c4ncnc5[nH]ncc45)c4ccccc43)nc(NCC3CCC4CC4C3)n2)CC1 | sEH | 1 |
265,732,705 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Nc1cccnc1Cl | O=C(C[C@H](Cc1ccc(Br)cc1)Nc1nc(Nc2cccnc2Cl)nc(Nc2cccc3cnccc23)n1)N[Dy] | HSA | 1 |
135,992,938 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cl.Cl.NCc1cc(Br)cc2cccnc12 | O=C(N[Dy])c1cccc(Br)c1Nc1nc(NCc2cc(Br)cc3cccnc23)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | HSA | 1 |
18,362,610 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(O)cc1C(F)(F)F | Cn1cc(C(F)F)c(CN)n1 | CC(C)CC(Nc1nc(NCc2nn(C)cc2C(F)F)nc(Nc2ccc(O)cc2C(F)(F)F)n1)C(=O)N[Dy] | BRD4 | 1 |
82,753,577 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(F)cc(F)n1 | Cl.NCCn1cnc2sccc2c1=O | O=C(N[Dy])C1CCC(CNc2nc(NCCn3cnc4sccc4c3=O)nc(Nc3nc(F)cc(F)n3)n2)CC1 | sEH | 1 |
116,908,793 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | Cc1cc(C)c(CNc2nc(NCC(C)(CC(C)C)NC(=O)c3cc(Cl)c(Cl)[nH]3)nc(N[C@H](CCC3CCCCC3)C(=O)N[Dy])n2)c(=O)[nH]1 | sEH | 1 |
256,045,425 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | CC(=O)SCCN.Cl | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(NCCSC(C)=O)nc(N[C@H](CC(=O)N[Dy])c2ccc(C(F)(F)F)cc2)n1 | BRD4 | 1 |
52,409,354 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | NCc1ccon1 | CCOC(=O)c1ncccc1Nc1nc(NCc2ccon2)nc(Nc2c(C)cc(Cl)cc2C(=O)N[Dy])n1 | sEH | 1 |
83,777,366 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCCC2)c1 | Nc1ncnc(Cl)c1Cl | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3cccc(N4CCCC4)c3)nc(Nc3ncnc(Cl)c3Cl)n2)CC1 | sEH | 1 |
269,975,190 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1cc[nH]c(=O)c1 | O=C(C[C@H](Cc1ccc(F)cc1)Nc1nc(Nc2cc[nH]c(=O)c2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 1 |
16,127,658 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CC12CCC(CN)(C1)OC2.Cl | CC12CCC(CNc3nc(Nc4cc(N5CCNCC5)ccc4[N+](=O)[O-])nc(N[C@@H]4CN(C(=O)OC(C)(C)C)C[C@H]4C(=O)N[Dy])n3)(C1)OC2 | BRD4 | 1 |
81,939,929 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1c(F)cc(N)cc1F | NCCc1nccc(C2CC2)n1 | COc1c(F)cc(Nc2nc(NCCc3nccc(C4CC4)n3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1F | sEH | 1 |
16,563,528 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COCC1(CN)CCCCC1 | Nc1nc(Cl)c2[nH]cnc2n1 | COCC1(CNc2nc(Nc3nc(Cl)c4[nH]cnc4n3)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)CCCCC1 | BRD4 | 1 |
82,646,243 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(Br)c1 | Cc1cc([N+](=O)[O-])c(N)cc1Cl | Cc1cc([N+](=O)[O-])c(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc([N+](=O)[O-])c(Br)c3)n2)cc1Cl | sEH | 1 |
7,299,708 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC(O)C1CCCC1 | Cl.Cn1cc(N)ccc1=O | C=CCC(Nc1nc(NCCC(O)C2CCCC2)nc(Nc2ccc(=O)n(C)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
229,636,878 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(C(F)(F)F)cnc1Cl | Cc1nnsc1CN | Cc1nnsc1CNc1nc(Nc2cc(C(F)(F)F)cnc2Cl)nc(Nc2ncc(Br)cc2C(=O)N[Dy])n1 | BRD4 | 1 |
81,720,512 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=C1CCC(CN)CC1.Cl | Nc1cc(Cl)c([N+](=O)[O-])cn1 | C=C1CCC(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(Cl)c([N+](=O)[O-])cn3)n2)CC1 | sEH | 1 |
82,199,810 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc2n(n1)CCCO2 | CCOC(=O)c1csc(N)n1 | CCOC(=O)c1csc(Nc2nc(NCc3cc4n(n3)CCCO4)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
81,783,353 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1(CCCCN)OCCO1 | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | CC1(CCCCNc2nc(NCc3ccc(N4CCOCC4)cc3C(F)(F)F)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)OCCO1 | sEH | 1 |
207,546,757 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NCc1ccncc1 | Nc1ccncn1 | O=C(CNc1nc(Nc2ccncn2)nc(Nc2cccc(-c3cccc(C(=O)N[Dy])c3)c2O)n1)NCc1ccncc1 | HSA | 1 |
17,610,294 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cc(N)ccc1F | CSSCCN.Cl | COC(=O)c1cc(Nc2nc(NCCSSC)nc(NC(CC(C)C)C(=O)N[Dy])n2)ccc1F | BRD4 | 1 |
276,486,141 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | NCc1nc2ccccc2s1 | O=C(C[C@H]1CCCN1c1nc(NCc2nc3ccccc3s2)nc(Nc2cc(Cl)c(F)c(Cl)c2)n1)N[Dy] | BRD4 | 1 |
82,489,583 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCNC(=O)c1cccnc1 | NCc1cccs1 | O=C(NCCNc1nc(NCc2cccs2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)c1cccnc1 | sEH | 1 |
289,264,070 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCOC1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCC2(F)CCOC2)nc(N2CCCC[C@@H]2C(=O)N[Dy])n1 | sEH | 1 |
122,546,193 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | NCc1ccc(F)nc1 | Cn1cc(Nc2nc(NCc3ccc(F)nc3)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
89,762,514 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(Cl)ccc1N | Cc1ccc(CN)c(OC2CCOC2)c1 | Cc1ccc(CNc2nc(Nc3ccc(Cl)nc3C)nc(N[C@@H](CCC3CCCCC3)C(=O)N[Dy])n2)c(OC2CCOC2)c1 | BRD4 | 1 |
285,255,385 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cl.Cn1cc(CN)c(Br)n1 | Cn1cc(CNc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)c(Br)n1 | HSA | 1 |
218,919,180 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)nc1 | Nc1cc[nH]c(=O)c1 | O=C(N[Dy])c1cc(Nc2nc(Nc3cnc(Cl)nc3)nc(Nc3cc[nH]c(=O)c3)n2)ccn1 | BRD4 | 1 |
82,222,529 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2cnccc2s1 | CC(CCN)S(C)=O | CC(CCNc1nc(NCc2nc3cnccc3s2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)S(C)=O | sEH | 1 |
55,969,980 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cc1ccccc1-c1csc(N)n1 | CC(=O)SCCN.Cl | CC(=O)SCCNc1nc(Nc2nc(-c3ccccc3C)cs2)nc(NC(CC(=O)N[Dy])c2ccc(C)cc2)n1 | BRD4 | 1 |
50,382,033 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Cc1ccc(CN)c(OC2CCOC2)c1 | COc1ccc(Nc2nc(NCc3ccc(C)cc3OC3CCOC3)nc(Nc3ccc(C(=O)N[Dy])cc3C)n2)cc1OC | BRD4 | 1 |
225,634,363 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | CS(=O)(=O)CC1(CN)CCOCC1.Cl | CCOC(=O)c1ncccc1Nc1nc(NCC2(CS(C)(=O)=O)CCOCC2)nc(Nc2nc3cc(C(=O)N[Dy])ccc3[nH]2)n1 | HSA | 1 |
83,828,771 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccccc2Cl)cs1 | Cl.NCC1OCCc2ccsc21 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC3OCCc4ccsc43)nc(Nc3nc(-c4ccccc4Cl)cs3)n2)CC1 | sEH | 1 |
82,581,938 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCCC2)ccn1 | NCC1(C2CC2)CCCO1 | O=C(N[Dy])C1CCC(CNc2nc(NCC3(C4CC4)CCCO3)nc(Nc3cc(N4CCCC4)ccn3)n2)CC1 | sEH | 1 |
82,839,323 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCS(C)(=O)=O.Cl | NCc1cccc(C(=O)N2CCCC2)c1 | CC(C)(CCS(C)(=O)=O)CNc1nc(NCc2cccc(C(=O)N3CCCC3)c2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
255,928,729 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1cccc2cnccc12 | NCC1CCCn2ccnc21 | O=C(C[C@@H](Nc1nc(NCC2CCCn3ccnc32)nc(Nc2cccc3cnccc23)n1)c1ccc(Br)cc1)N[Dy] | HSA | 1 |
202,780,381 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(C)C1(CN)CCSC1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCC3(N(C)C)CCSC3)nc(Nc3ccc(I)cc3C(=O)N[Dy])n2)n1 | HSA | 1 |
64,373,307 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CCC(CN)Oc1ccccc1C.Cl | COC(=O)c1cc(N)ccc1Cl | CCC(CNc1nc(Nc2ccc(Cl)c(C(=O)OC)c2)nc(N[C@H](Cc2ccc(C#N)cc2)C(=O)N[Dy])n1)Oc1ccccc1C | BRD4 | 1 |
72,808,796 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | COc1cncc(N)c1 | COc1cncc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)c1 | sEH | 1 |
64,811,493 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Cn1cc(N)ccc1=O | Cl.NCc1ccsc1C(F)(F)F | Cn1cc(Nc2nc(NCc3ccsc3C(F)(F)F)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
184,784,836 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1csc(=O)[nH]1 | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | O=C(N[Dy])c1ccc(Nc2nc(NCc3csc(=O)[nH]3)nc(Nc3n[nH]c4c(Cl)cc([N+](=O)[O-])cc34)n2)cc1Cl | HSA | 1 |
82,783,154 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Cl | CC(O)(CN)c1ccsc1 | CC(O)(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nccnc2Cl)n1)c1ccsc1 | sEH | 1 |
266,960,324 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Nc1ccc2nccnc2c1Br | CC(C)(CCC#N)CNc1nc(Nc2ccc3nccnc3c2Br)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | sEH | 1 |
25,981,008 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | Nc1ccc(N2CCCC2=O)cc1 | Nc1nnn[nH]1 | CN(c1nc(Nc2ccc(N3CCCC3=O)cc2)nc(Nc2nnn[nH]2)n1)[C@@H](CC1CCCCC1)C(=O)N[Dy] | BRD4 | 1 |
82,526,954 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1N1CCOCC1 | CNC(=O)C(O)CN.Cl | CNC(=O)C(O)CNc1nc(NCc2ccccc2N2CCOCC2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
83,116,124 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSCc1nnc(CN)[nH]1.Cl | CCOC(=O)c1c(C)csc1N | CCOC(=O)c1c(C)csc1Nc1nc(NCc2nnc(CSC)[nH]2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
73,025,085 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | NCc1nc2c(s1)CCCCC2 | CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(NCc3nc4c(s3)CCCCC4)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)c1 | BRD4 | 1 |
31,527,865 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Nc1cncc(F)c1 | Cl.Cl.NCC#Cc1cccnc1 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCC#Cc3cccnc3)nc(Nc3cncc(F)c3)n2)cn1 | HSA | 1 |
83,556,512 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | Nc1nc(-c2cccnc2)cs1 | O=C(CCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2nc(-c3cccnc3)cs2)n1)NC1CCCC1 | sEH | 1 |
17,127,415 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCc1ccncc1F | Nc1nc(Cl)c(C=O)c(Cl)n1 | CC(C)(C)OCC(Nc1nc(NCCc2ccncc2F)nc(Nc2nc(Cl)c(C=O)c(Cl)n2)n1)C(=O)N[Dy] | HSA | 1 |
31,528,078 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Nc1cncc(F)c1 | Nc1ccc2nccn2c1 | COc1cc(C(=O)N[Dy])c(Nc2nc(Nc3cncc(F)c3)nc(Nc3ccc4nccn4c3)n2)cn1 | HSA | 1 |
187,493,078 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ccc(O)c(N)c1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1ccc(O)c(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3n[nH]cc3C(=O)OCC)n2)c1 | sEH | 1 |
163,586,538 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | COC(=O)c1c[nH]nc1N | CNC(=O)c1ccc(Nc2nc(Nc3cc(C(=O)N[Dy])ccc3Br)nc(Nc3n[nH]cc3C(=O)OC)n2)cc1F | BRD4 | 1 |
192,654,133 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Nc1nc(Cl)cc(Cl)n1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3nc(Cl)cc(Cl)n3)n2)c(O)c1 | HSA | 1 |
211,857,592 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | NCCC(=O)NCc1ccncc1 | O=C(CCNc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2cccc(Cl)c2C(=O)N[Dy])n1)NCc1ccncc1 | HSA | 1 |
17,247,714 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(F)c(Cl)c1F | CC(CN)OC(C)(C)C.Cl | CC(CNc1nc(Nc2ccc(F)c(Cl)c2F)nc(NC(COC(C)(C)C)C(=O)N[Dy])n1)OC(C)(C)C | BRD4 | 1 |
244,430,648 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(Cl)n1 | NCc1ccsc1Br | Cc1ccc(Nc2nc(NCc3ccsc3Br)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n2)c(Cl)n1 | sEH | 1 |
82,415,942 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | Cl.NCCn1cnc2sccc2c1=O | N#Cc1ccc(Nc2nc(NCCn3cnc4sccc4c3=O)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c([N+](=O)[O-])c1 | sEH | 1 |
83,248,067 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | NCc1cn2cccc(F)c2n1 | Cc1sc(CCNc2nc(NCc3cn4cccc(F)c4n3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)nc1-c1ccccc1 | sEH | 1 |
95,606,757 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | Nc1cc(F)c(F)c(F)c1 | NC(=O)C1CCN(c2ncccc2CNc2nc(Nc3cc(F)c(F)c(F)c3)nc(N[C@@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)CC1 | BRD4 | 1 |
82,006,997 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1nc(Cl)ncc1N | Cl.NCc1cnc(Cl)s1 | COc1nc(Cl)ncc1Nc1nc(NCc2cnc(Cl)s2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
253,632,246 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CC(O)CCN | CC(O)CCNc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(N[C@@H](CC(=O)N[Dy])Cc2ccccc2Cl)n1 | BRD4 | 1 |
16,362,603 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(=O)SCCN.Cl | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(NCCSC(C)=O)nc(NC(COC(C)(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
83,406,434 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccc(Cl)cc1 | Nc1ccc(-n2cccc2)cc1 | O=C(NCCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc(-n3cccc3)cc2)n1)c1ccc(Cl)cc1 | sEH | 1 |
10,190,986 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | CCOC(=O)c1cc(N)[nH]n1 | C=CC[C@H](Nc1nc(NCCOc2nc(-c3ccc(C)cc3)cc(C(F)(F)F)n2)nc(Nc2cc(C(=O)OCC)n[nH]2)n1)C(=O)N[Dy] | HSA | 1 |
117,329,975 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cc1cc(N)ncc1[N+](=O)[O-] | Cc1cc(Nc2nc(NCCC3CSC3)nc(N[C@H](CCC3CCCCC3)C(=O)N[Dy])n2)ncc1[N+](=O)[O-] | sEH | 1 |
207,069,895 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CCN)C(=O)N1.Cl | Cl.NCc1nnc2ncccn12 | CC1(C)CC(CCNc2nc(NCc3nnc4ncccn34)nc(Nc3cccc(-c4cccc(C(=O)N[Dy])c4)c3O)n2)C(=O)N1 | HSA | 1 |
123,981,276 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.NCC1CNC(=O)C1 | O=C1CC(CNc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)CN1 | BRD4 | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.