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 |
|---|---|---|---|---|---|---|
88,681,705 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nccn1-c1ncccc1CN | Nc1cncc(F)c1 | Cc1nccn1-c1ncccc1CNc1nc(Nc2cncc(F)c2)nc(N[C@@H](CC2CC2)C(=O)N[Dy])n1 | HSA | 1 |
264,647,150 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | Nc1ccc2c(c1)CC(=O)N2 | O=C(C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc(Nc2ccc3c(c2)CC(=O)N3)nc(Nc2cccc3ocnc23)n1)N[Dy] | sEH | 1 |
58,946,027 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Cc1ccc(N)c(Cl)n1 | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(C)nc2Cl)nc(Nc2c(C)cccc2C(=O)N[Dy])n1 | sEH | 1 |
82,622,912 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cn1 | Cn1ccc(S(=O)(=O)NCCN)c1 | Cn1ccc(S(=O)(=O)NCCNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(F)cn3)n2)c1 | sEH | 1 |
19,052,088 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cn1nnc(CN)c1C(F)F | CN1CC(CN)CC1=O | CC(OC(C)(C)C)C(Nc1nc(NCc2nnn(C)c2C(F)F)nc(NCC2CC(=O)N(C)C2)n1)C(=O)N[Dy] | BRD4 | 1 |
240,354,604 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | Nc1ncc(-c2ccccc2)s1 | O=C(CNc1nc(NCc2nnc3ncccn23)nc(Nc2ncc(-c3ccccc3)s2)n1)N[Dy] | HSA | 1 |
83,385,842 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | Cl.Cl.NCc1nc2c(s1)CCC2 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCC3CN(c4ncnc5[nH]ncc45)c4ccccc43)nc(NCc3nc4c(s3)CCC4)n2)CC1 | sEH | 1 |
30,617,993 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | CCOC(=O)c1ncccc1N | Cc1[nH][nH]c(=O)c1CCN | CCOC(=O)c1ncccc1Nc1nc(NCCc2c(C)[nH][nH]c2=O)nc(Nc2cnc(OC)cc2C(=O)N[Dy])n1 | sEH | 1 |
274,417,941 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Nc1ccc2c(c1)COC2=O | Nc1ncnc2[nH]ncc12 | O=C(C[C@H](Nc1nc(Nc2ccc3c(c2)COC3=O)nc(Nc2ncnc3[nH]ncc23)n1)c1ccc(F)cc1)N[Dy] | BRD4 | 1 |
146,888,927 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Nc1nc2cccc(Br)n2n1 | O=C(N[Dy])c1cc(F)cc(Cl)c1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2nc3cccc(Br)n3n2)n1 | sEH | 1 |
83,367,725 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | Cl.NCC1CC(CC(N)=O)CO1 | NC(=O)CC1COC(CNc2nc(NCC3CCN(c4ccc(Br)cc4)C3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)C1 | sEH | 1 |
81,846,173 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CN(C)c1cccnc1CN | NCc1noc2c1COCC2 | CN(C)c1cccnc1CNc1nc(NCc2noc3c2COCC3)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
203,300,173 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1ccc2nccnc2c1 | O=C(N[Dy])c1cc(I)ccc1Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2ccc3nccnc3c2)n1 | HSA | 1 |
50,587,888 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCC=Cc2cccnc2)nc(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)n1 | HSA | 1 |
21,316,839 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCOC1CCS(=O)(=O)C1 | Nc1nccc(=O)[nH]1 | CCCCC(Nc1nc(NCCOC2CCS(=O)(=O)C2)nc(Nc2nccc(=O)[nH]2)n1)C(=O)N[Dy] | BRD4 | 1 |
56,440,053 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(Nc3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)cc1 | BRD4 | 1 |
81,718,589 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=C(Cl)CN.Cl | NCc1ccnc(-n2cncn2)c1 | C=C(Cl)CNc1nc(NCc2ccnc(-n3cncn3)c2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
62,951,145 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | Cc1cscc1CN | Cc1cscc1CNc1nc(Nc2cc(Cl)c(F)c(Cl)c2)nc(N[C@H](Cc2cn(C)c3ccccc23)C(=O)N[Dy])n1 | BRD4 | 1 |
83,280,605 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | Cl.Cl.NCCc1nccn1C(F)F | O=c1c2sccc2ncn1CCNc1nc(NCCc2nccn2C(F)F)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
18,652,848 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCSCCN.Cl | Cc1nn(C)c2ncc(CN)cc12.Cl | CCSCCNc1nc(NCc2cnc3c(c2)c(C)nn3C)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | BRD4 | 1 |
19,270,860 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC1CC2(CC2)CO1 | NCCc1ncc(Br)s1 | CC(OC(C)(C)C)C(Nc1nc(NCCc2ncc(Br)s2)nc(NCC2CC3(CC3)CO2)n1)C(=O)N[Dy] | BRD4 | 1 |
19,357,746 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1c(F)cccc1F | CCn1nccc1CN | CCn1nccc1CNc1nc(Nc2c(F)cccc2F)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | BRD4 | 1 |
42,783,337 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | COc1cncc(N)n1 | NCc1ccc(C(=O)N2CCCC2)cc1 | COc1cncc(Nc2nc(NCc3ccc(C(=O)N4CCCC4)cc3)nc(Nc3cnc(SC)nc3C(=O)N[Dy])n2)n1 | HSA | 1 |
284,853,906 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | CCC#CCN | CCC#CCNc1nc(NCc2cccc(-n3ccnn3)c2)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1 | BRD4 | 1 |
167,175,388 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Cc1cc(N)n[nH]1 | Cc1cc(Nc2nc(NC[C@@H]3CCO[C@H]3c3cn[nH]c3)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)n[nH]1 | HSA | 1 |
82,117,085 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | Cc1cc(N)ccn1 | Cc1cc(Nc2nc(NCc3c(C)nn(-c4ccccc4C)c3C)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)ccn1 | sEH | 1 |
18,196,667 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC1CSC1 | Nc1ccc(Cl)c(F)c1 | CC(C)CC(Nc1nc(NCCC2CSC2)nc(Nc2ccc(Cl)c(F)c2)n1)C(=O)N[Dy] | sEH | 1 |
74,354,964 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1[N+](=O)[O-] | NCC1CSCCN1Cc1ccccc1 | COc1ccc(Nc2nc(NCC3CSCCN3Cc3ccccc3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)cc1[N+](=O)[O-] | BRD4 | 1 |
54,982,406 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | COc1ccnc(N)n1 | COc1ccnc(Nc2nc(NCc3cncc(F)c3)nc(Nc3cc(C(=O)N[Dy])ccc3C)n2)n1 | sEH | 1 |
126,955,788 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1OCCc2ccsc21 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCC3OCCc4ccsc43)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
118,308,862 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Br.Br.NCC1CCCN1c1cccnn1 | O=C(N[Dy])[C@@H](Cc1cc(F)cc(F)c1)Nc1nc(NCc2cnc3n2CCOC3)nc(NCC2CCCN2c2cccnn2)n1 | HSA | 1 |
201,221,560 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | NCC1CCN(c2ccncc2)CC1 | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(NCC2CCN(c3ccncc3)CC2)nc(Nc2ccc(F)c(C(=O)N[Dy])c2F)n1 | HSA | 1 |
82,755,644 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | N#Cc1cnn(-c2ccccc2)c1N | N#Cc1cnn(-c2ccccc2)c1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc(NCc3ccc(F)cc3)ccc2[N+](=O)[O-])n1 | sEH | 1 |
294,426,711 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(N)cc1OC | Cl.Cn1cc(N)ccc1=O | COc1ccc(Nc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
120,600,959 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Nc1ccc(F)cc1F | O=C(N[Dy])[C@@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCCC2CSC2)nc(Nc2ccc(F)cc2F)n1 | sEH | 1 |
72,074,706 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | CC(CCN)S(C)=O | CNC(=O)c1ccc(Nc2nc(NCCC(C)S(C)=O)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)cc1F | BRD4 | 1 |
74,708,822 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | Cl.NCc1ccsc1C(F)(F)F | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(NCCS(=O)(=O)c2ccc(Cl)cc2)nc(NCc2ccsc2C(F)(F)F)n1 | sEH | 1 |
147,571,366 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | NCc1cc2c(s1)CCSC2 | O=C(N[Dy])c1cccc(Cl)c1Nc1nc(NCc2cc3c(s2)CCSC3)nc(NCc2ccc(O)c3ncccc23)n1 | HSA | 1 |
202,706,085 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(F)(F)CN.Cl | CC1CCCC(CN)O1 | CC1CCCC(CNc2nc(NCC(C)(F)F)nc(Nc3ccc(I)cc3C(=O)N[Dy])n2)O1 | BRD4 | 1 |
11,390,717 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | CC(=O)c1ccc(C[C@H](Nc2nc(NCc3ccc(N4CCOCC4)cc3C(F)(F)F)nc(NCc3ccc(O)c4ncccc34)n2)C(=O)N[Dy])cc1 | sEH | 1 |
17,927,035 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cc1cc(N)n[nH]1 | Cc1cc(Nc2nc(NCc3ccc(O)c4ncccc34)nc(NC(CC(C)C)C(=O)N[Dy])n2)n[nH]1 | HSA | 1 |
117,849,220 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnccc1N | COC(=O)c1c[nH]nc1N | COC(=O)c1cnccc1Nc1nc(Nc2n[nH]cc2C(=O)OC)nc(N[C@H](Cc2cc(F)cc(F)c2)C(=O)N[Dy])n1 | HSA | 1 |
52,445,629 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(C(=O)CN)CC1 | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(NCC(=O)N2CCN(C)CC2)nc(Nc2c(C)cc(Cl)cc2C(=O)N[Dy])n1 | HSA | 1 |
82,600,538 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(C(F)(F)F)c1 | Cl.NCCOc1ccc(F)c(F)c1 | O=C(N[Dy])C1CCC(CNc2nc(NCCOc3ccc(F)c(F)c3)nc(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)CC1 | sEH | 1 |
83,543,420 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC12CCCC(CO1)C2 | COCc1ccccc1CN | COCc1ccccc1CNc1nc(NCC23CCCC(CO2)C3)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
269,605,637 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(NCc3cncc(F)c3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)o1 | sEH | 1 |
246,539,693 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CSSCCN.Cl | NCc1ccc(Oc2cccnc2)c(F)c1 | CSSCCNc1nc(NCc2ccc(Oc3cccnc3)c(F)c2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2)n1 | sEH | 1 |
17,455,500 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(=O)c1cccc(N)c1 | Cl.Cl.NCCc1nc2c(s1)COCC2 | CC(=O)c1cccc(Nc2nc(NCCc3nc4c(s3)COCC4)nc(NC(CC(C)C)C(=O)N[Dy])n2)c1 | BRD4 | 1 |
59,025,964 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | NCC1CCC2CC2C1 | COC(=O)c1cncc(Nc2nc(NCC3CCC4CC4C3)nc(Nc3c(C)cccc3C(=O)N[Dy])n2)c1 | HSA | 1 |
50,374,224 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COc1ccc(CNc2nc(Nc3ccc(C(=O)N[Dy])cc3C)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)c(C)c1OC | BRD4 | 1 |
52,616,711 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CSSCCN.Cl | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCCSSC)nc(Nc3c(C)cc(Cl)cc3C(=O)N[Dy])n2)cc1 | sEH | 1 |
91,070,429 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | COc1cncc(N)c1 | COc1cncc(Nc2nc(NCc3ccnc(C(N)=O)c3)nc(N[C@@H](Cc3c(F)c(F)c(F)c(F)c3F)C(=O)N[Dy])n2)c1 | sEH | 1 |
82,629,179 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | NCc1ccc(CN2CCCC2=O)cc1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3ccc(CN4CCCC4=O)cc3)nc(Nc3ccc(N4CCC=C(N5CCOCC5)C4=O)cc3)n2)CC1 | sEH | 1 |
83,349,164 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
231,618,545 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3ccnc(C(N)=O)c3)nc(Nc3ncc(C(=O)N[Dy])s3)n2)n1 | sEH | 1 |
82,260,083 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCOC1 | COC1CCC(CCN)CC1 | COC1CCC(CCNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3(F)CCOC3)n2)CC1 | sEH | 1 |
17,165,049 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1ccccn1 | Nc1cc(Cl)c(F)c(Cl)c1 | CC(C)(C)OCC(Nc1nc(NCc2ccccn2)nc(Nc2cc(Cl)c(F)c(Cl)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
94,815,494 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1nnc(CN)s1.Cl | NCC1CCC(C(F)F)CC1 | CC(C)(C)c1nnc(CNc2nc(NCC3CCC(C(F)F)CC3)nc(N[C@@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)s1 | sEH | 1 |
82,757,048 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(-c2ccccc2)s1 | Cl.NCc1noc2ccc(F)cc12 | O=C(N[Dy])C1CCC(CNc2nc(NCc3noc4ccc(F)cc34)nc(Nc3ncc(-c4ccccc4)s3)n2)CC1 | sEH | 1 |
117,761,808 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CCOC(=O)c1cnc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@H](Cc3cc(F)cc(F)c3)C(=O)N[Dy])n2)cn1 | BRD4 | 1 |
177,519,985 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | Nc1nc(Cl)c2[nH]cnc2n1 | O=C(N[Dy])c1ccc(I)cc1Nc1nc(Nc2cncc(F)c2)nc(Nc2nc(Cl)c3[nH]cnc3n2)n1 | HSA | 1 |
82,494,674 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | N#Cc1ccccc1N | N#Cc1ccccc1Nc1nc(NCCc2coc3ccccc23)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
18,728,025 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(CN)C1CCCOC1 | Nc1ccc2c(c1)OCO2 | COC(CNc1nc(Nc2ccc3c(c2)OCO3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1)C1CCCOC1 | BRD4 | 1 |
82,817,756 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | NCc1cn(C(F)F)c2ccccc12 | CC(=O)SCCNc1nc(NCc2cn(C(F)F)c3ccccc23)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
143,618,759 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cc1ccc(C)c(CN)n1 | Cc1ccc(C)c(CNc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3c(C(=O)N[Dy])sc4ncccc34)n2)n1 | sEH | 1 |
131,286,867 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | CC(CCN)S(C)=O | CC(CCNc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(N[C@H]2CC[C@@H](C(=O)N[Dy])C2)n1)S(C)=O | BRD4 | 1 |
164,074,193 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | N#Cc1ccsc1N | N#Cc1ccsc1Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2cc(C(=O)N[Dy])ccc2Br)n1 | sEH | 1 |
178,787,717 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | COC(=O)c1c[nH]c(C(=O)OC)c1N | CCOC(=O)c1ncccc1Nc1nc(Nc2cc3ccccc3cc2C(=O)N[Dy])nc(Nc2c(C(=O)OC)c[nH]c2C(=O)OC)n1 | sEH | 1 |
83,680,994 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cncn2)cc1 | CCOc1cc2c(cc1CN)OC(C)C2.Cl | CCOc1cc2c(cc1CNc1nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc(-n4cncn4)cc3)n1)OC(C)C2 | sEH | 1 |
253,527,596 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1SCCS1 | Nc1ncc(F)cc1[N+](=O)[O-] | O=C(C[C@@H](Cc1ccccc1Cl)Nc1nc(NCCC2SCCS2)nc(Nc2ncc(F)cc2[N+](=O)[O-])n1)N[Dy] | sEH | 1 |
83,849,438 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)cc1F | NCC1(O)CCCC1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC3(O)CCCC3)nc(Nc3ncc(Cl)cc3F)n2)CC1 | sEH | 1 |
90,984,971 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2CC1C1CC21 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | NC(=O)[C@H]1CC[C@H](CNc2nc(NCC3CC4CC3C3CC43)nc(N[C@@H](Cc3c(F)c(F)c(F)c(F)c3F)C(=O)N[Dy])n2)CC1 | sEH | 1 |
83,615,783 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1N1CCOCC1 | Nc1ccc(N2CCOCC2)cn1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3ccccc3N3CCOCC3)nc(Nc3ccc(N4CCOCC4)cn3)n2)CC1 | sEH | 1 |
261,336,879 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Nc1ccc2c(c1)CNC2=O | Cc1ccsc1CN | Cc1ccsc1CNc1nc(Nc2ccc3c(c2)CNC3=O)nc(N[C@H](CC(=O)N[Dy])c2cccs2)n1 | BRD4 | 1 |
250,260,229 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCCc1cc(=O)[nH][nH]1 | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(NCCCc3cc(=O)[nH][nH]3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)n1 | HSA | 1 |
82,522,640 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc2c1OCO2 | Cn1ccc(N)n1 | Cn1ccc(Nc2nc(NCc3cccc4c3OCO4)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
113,664,987 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | Nc1cc(=O)[nH]c(=O)[nH]1 | Cc1cc(Nc2nc(Nc3cc(=O)[nH]c(=O)[nH]3)nc(N[C@H](C(=O)N[Dy])C3CCCCC3)n2)ccc1O | BRD4 | 1 |
19,774,491 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CNC(=O)COCCN.Cl | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | CCC(C)C(Nc1nc(NCCOCC(=O)NC)nc(NCC2(O)C3C4CC5C6C4CC3C6C52)n1)C(=O)N[Dy] | BRD4 | 1 |
90,060,991 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCC3(CO)CC4C=CC3C4)nc(N[C@@H](CCC3CCCCC3)C(=O)N[Dy])n2)c1 | HSA | 1 |
105,115,848 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Cn1ccc(S(=O)(=O)NCCN)c1 | Cn1ccc(S(=O)(=O)NCCNc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@@H](Cc3ccco3)C(=O)N[Dy])n2)c1 | BRD4 | 1 |
83,104,574 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | Cc1ccc(N)c(CO)c1 | Cc1ccc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3nc(-c4ccc(NS(C)(=O)=O)cc4)cs3)n2)c(CO)c1 | sEH | 1 |
254,562,557 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccnc(N)c1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | N#Cc1ccnc(Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(N[C@@H](CC(=O)N[Dy])Cc3cccs3)n2)c1 | sEH | 1 |
83,452,835 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | Cn1nccc1[C@@H]1OCC[C@H]1CN | Cn1nccc1[C@@H]1OCC[C@H]1CNc1nc(NCc2cnoc2C2CC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
245,060,824 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | Cc1cccc2sc(N)nc12 | Cc1cccc2sc(Nc3nc(Nc4cncc(Cl)n4)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(C(F)(F)F)cc4)n3)nc12 | HSA | 1 |
113,403,673 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ccc(O)c(N)c1 | Nc1nc2c(Br)cccc2s1 | CCOC(=O)c1ccc(O)c(Nc2nc(Nc3nc4c(Br)cccc4s3)nc(N[C@H](C(=O)N[Dy])C3CCCCC3)n2)c1 | HSA | 1 |
106,182,359 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1nc2cccc(Br)n2n1 | O=C(N[Dy])[C@H](Cc1cccs1)Nc1nc(NCc2cncc(F)c2)nc(Nc2nc3cccc(Br)n3n2)n1 | sEH | 1 |
81,776,036 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CCN)C(=O)N1.Cl | Cc1cc(N)ccc1F | Cc1cc(Nc2nc(NCCC3CC(C)(C)NC3=O)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)ccc1F | sEH | 1 |
265,205,687 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | Cl.NCc1ccsc1C(F)(F)F | O=C(C[C@H](Cc1ccc(Br)cc1)Nc1nc(NCc2ccsc2C(F)(F)F)nc(NCC2CCN(CC(F)F)CC2)n1)N[Dy] | sEH | 1 |
124,321,486 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOc1ccnc(N)c1 | NCCc1ncc(Br)s1 | CCOc1ccnc(Nc2nc(NCCc3ncc(Br)s3)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)c1 | HSA | 1 |
82,618,367 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1CO | Nc1nc(Br)cn2ccnc12 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccc(F)cc3CO)nc(Nc3nc(Br)cn4ccnc34)n2)CC1 | sEH | 1 |
83,837,081 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3nc4c(F)c(F)ccc4[nH]3)nc(Nc3nc(Cl)ccc3Cl)n2)CC1 | sEH | 1 |
206,996,681 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | COc1cncc(N)c1 | COc1cncc(Nc2nc(Nc3ccc4cc(C(=O)N[Dy])ccc4c3)nc(Nc3nncs3)n2)c1 | sEH | 1 |
42,482,956 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1nncs1 | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(Nc4nncs4)nc(Nc4cc(S(C)(=O)=O)ccc4C(=O)N[Dy])n3)sc2c1 | HSA | 1 |
82,077,209 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cnc1Br | NCc1sncc1Br | Cc1cc(Nc2nc(NCc3sncc3Br)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cnc1Br | sEH | 1 |
83,447,921 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccsc1C(F)(F)F | Cc1ccc(CN)c(OC2CCOC2)c1 | Cc1ccc(CNc2nc(NCc3ccsc3C(F)(F)F)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c(OC2CCOC2)c1 | sEH | 1 |
48,231,244 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COc1cncc(N)n1 | COc1cc(CN)sn1.Cl.Cl | COc1cc(CNc2nc(Nc3cncc(OC)n3)nc(Nc3c(Br)cc(C)cc3C(=O)N[Dy])n2)sn1 | HSA | 1 |
46,418,003 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1csc(=O)[nH]1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(NCc3csc(=O)[nH]3)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3C)n2)sc1Br | sEH | 1 |
104,004,557 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(NCc2cncc(F)c2)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | sEH | 1 |
81,842,750 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCn1cc2cc(N)ccc2n1 | CCn1nccc1CN | CCn1cc2cc(Nc3nc(NCc4ccnn4CC)nc(NCC4CCC(C(=O)N[Dy])CC4)n3)ccc2n1 | sEH | 1 |
167,680,111 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | COc1cncc(N)n1 | COc1cncc(Nc2nc(Nc3cc(C(=O)N[Dy])ccc3Cl)nc(Nc3cccc4cnccc34)n2)n1 | HSA | 1 |
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