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 |
|---|---|---|---|---|---|---|
83,530,601 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CCOC1 | NCc1cc2c(s1)CCSC2 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3cc4c(s3)CCSC4)nc(NCC3(CO)CCOC3)n2)CC1 | sEH | 1 |
82,157,822 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(C)c(CN)c1Br.Cl | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | Cc1cc(CNc2nc(NCc3c(C)sc(C)c3Br)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)ccc1Oc1ccc(Cl)cc1Cl | sEH | 1 |
97,540,295 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1OCCc2ccsc21 | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(N[Dy])[C@H](Cc1ccc(F)c(F)c1)Nc1nc(NCC2OCCc3ccsc32)nc(NCC23CC4CC(CC(C4)C2)C3)n1 | sEH | 1 |
85,057,595 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCS(=O)(=O)N4CC(C)OC(C)C4)nc(N[C@@H](C(=O)N[Dy])C4CCCC4)n3)ccc2[nH]1 | sEH | 1 |
285,141,657 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1CCC(=O)N1 | Cl.NCC1Cc2ccccc2NC1=O | O=C1CC[C@@H](CNc2nc(NCC3Cc4ccccc4NC3=O)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)N1 | BRD4 | 1 |
275,244,142 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | N#Cc1c(N)cccc1F | Cc1cc(N)n[nH]1 | Cc1cc(Nc2nc(Nc3cccc(F)c3C#N)nc(N[C@@H](CC(=O)N[Dy])c3cccc(Cl)c3Cl)n2)n[nH]1 | HSA | 1 |
16,129,620 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1nc(F)cc(F)n1 | CC(C)(C)OC(=O)N1C[C@@H](Nc2nc(Nc3nc(F)cc(F)n3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)[C@H](C(=O)N[Dy])C1 | BRD4 | 1 |
227,268,733 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cocn1 | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(NCc2cocn2)nc(Nc2nc3ccc(C(=O)N[Dy])cc3s2)n1 | HSA | 1 |
167,550,457 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | Cl.Cl.NCc1cncc(F)c1 | O=C(N[Dy])c1ccc(Cl)c(Nc2nc(NCc3cncc(F)c3)nc(Nc3cc(Cl)ncn3)n2)c1 | HSA | 1 |
98,866,165 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4ccccc4CS(=O)(=O)N4CCOCC4)nc(N[C@@H](Cc4ccc(F)cc4)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
83,138,093 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)cnc1N | Cl.NCc1cc(F)c(Cl)cc1F | Cc1cc(C#N)cnc1Nc1nc(NCc2cc(F)c(Cl)cc2F)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
226,663,123 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | CC(CN)OC(C)(C)C.Cl | Cc1ccc(CN)c(Cl)n1 | Cc1ccc(CNc2nc(NCC(C)OC(C)(C)C)nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)n2)c(Cl)n1 | HSA | 1 |
190,226,749 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1cn2nc(Cl)ccc2n1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3cn4nc(Cl)ccc4n3)n2)c(Cl)c1 | HSA | 1 |
81,798,800 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCC(C)(O)CCN | N#Cc1ccc2nc(N)sc2c1 | CCC(C)(O)CCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc3ccc(C#N)cc3s2)n1 | sEH | 1 |
82,030,517 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSSCCN.Cl | N#CC1=C(N)CCC1 | CSSCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NC2=C(C#N)CCC2)n1 | sEH | 1 |
192,760,510 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1Cl | Cl.Cl.NCc1ccc(O)c2ncccc12 | O=C(N[Dy])c1ccc(Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3ccncc3Cl)n2)c(O)c1 | HSA | 1 |
82,695,851 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | Cc1sc(CN)nc1C(C)C | Cc1sc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)n2)nc1C(C)C | sEH | 1 |
82,042,970 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1F | CN(C)c1cccnc1CN | Cc1c(F)cccc1Nc1nc(NCc2ncccc2N(C)C)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
207,903,505 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3cccc(-c4cccc(C(=O)N[Dy])c4)c3O)n2)o1 | HSA | 1 |
209,653,039 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | O=C(N[Dy])c1cccc(Nc2nc(NCC=Cc3cccnc3)nc(NCCN3C(=O)SC(=Cc4cccs4)C3=O)n2)c1 | HSA | 1 |
275,503,122 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Nc1ccc2c(c1)CNC2=O | NCc1ccsc1Br | O=C(C[C@H](Nc1nc(NCc2ccsc2Br)nc(Nc2ccc3c(c2)CNC3=O)n1)c1cccc(Cl)c1Cl)N[Dy] | BRD4 | 1 |
28,754,917 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1csc(N)n1 | NCc1nccs1 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(NCc2nccs2)nc(Nc2nc(C)cs2)n1 | HSA | 1 |
172,607,407 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | CN1C(=O)Cc2cc(CN)ccc21.Cl | CN1C(=O)Cc2cc(CNc3nc(NCC=Cc4cccnc4)nc(Nc4cc(F)c(Br)cc4C(=O)N[Dy])n3)ccc21 | HSA | 1 |
215,559,268 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cn1 | CC(O)(CN)c1ccsc1 | CC(O)(CNc1nc(Nc2ccc(N3CCOCC3)cn2)nc(Nc2cccc([N+](=O)[O-])c2C(=O)N[Dy])n1)c1ccsc1 | HSA | 1 |
17,617,248 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1ccc(N)cc1OC | CS(=O)(=O)c1ccc(N)cc1 | COC(=O)c1ccc(Nc2nc(Nc3ccc(S(C)(=O)=O)cc3)nc(NC(CC(C)C)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
19,474,968 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)CCC2=O | NCC1CCCn2ccnc21 | CC(OC(C)(C)C)C(Nc1nc(NCC2CCCn3ccnc32)nc(Nc2ccc3c(c2)CCC3=O)n1)C(=O)N[Dy] | BRD4 | 1 |
260,521,896 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | CN(C)c1ncccc1CN.Cl.Cl | Cn1nccc1[C@@H]1OCC[C@H]1CN | CN(C)c1ncccc1CNc1nc(NC[C@@H]2CCO[C@H]2c2ccnn2C)nc(N[C@H](CC(=O)N[Dy])c2cccs2)n1 | BRD4 | 1 |
82,579,016 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1[N+](=O)[O-] | Nc1cc(-c2ccccc2)[nH]n1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3cc(-c4ccccc4)[nH]n3)nc(Nc3cc(F)cc(F)c3[N+](=O)[O-])n2)CC1 | sEH | 1 |
260,401,992 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | CC(=O)SCCN.Cl | Cl.Cl.NCc1ncc[nH]1 | CC(=O)SCCNc1nc(NCc2ncc[nH]2)nc(N[C@H](CC(=O)N[Dy])c2cccs2)n1 | BRD4 | 1 |
104,968,012 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)ccc1N | CC(C)c1nc(N)sc1Br | Cc1cc(O)ccc1Nc1nc(Nc2nc(C(C)C)c(Br)s2)nc(N[C@@H](Cc2ccco2)C(=O)N[Dy])n1 | HSA | 1 |
128,636,626 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | CC1CCCC(CN)O1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC4CCCC(C)O4)nc(N[C@H]4C=C[C@@H](C(=O)N[Dy])C4)n3)ccc2[nH]1 | HSA | 1 |
208,025,180 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])c1cccc(-c2cccc(Nc3nc(NCc4nnc5ncccn45)nc(Nc4cncc(Cl)n4)n3)c2O)c1 | sEH | 1 |
126,727,986 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ccc1N | Cc1ccsc1CN | Cc1cc(F)ccc1Nc1nc(NCc2sccc2C)nc(N[C@H](Cc2ccccc2Cl)C(=O)N[Dy])n1 | BRD4 | 1 |
82,389,938 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ncns1 | Cc1csc(N)n1 | Cc1csc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ncns3)n2)n1 | sEH | 1 |
17,822,619 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ccc(N)c(Cl)n1 | CC(CN)Sc1ccccc1 | Cc1ccc(Nc2nc(NCC(C)Sc3ccccc3)nc(NC(CC(C)C)C(=O)N[Dy])n2)c(Cl)n1 | BRD4 | 1 |
148,459,729 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | Nc1nc2ccccc2[nH]1 | COc1cncc(Nc2nc(Nc3nc4ccccc4[nH]3)nc(Nc3c(F)cc(Br)cc3C(=O)N[Dy])n2)n1 | HSA | 1 |
82,007,717 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1nc(Cl)ncc1N | Nc1cccc(OC(F)F)c1 | COc1nc(Cl)ncc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cccc(OC(F)F)c2)n1 | sEH | 1 |
192,195,972 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(NCCCc2nnc(C)s2)nc(Nc2ccc(C(=O)N[Dy])cc2O)n1 | BRD4 | 1 |
82,337,756 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnc2sccc2c1=O | Cl.NCc1ccc[nH]c1=O | O=C(N[Dy])C1CCC(CNc2nc(NCCn3cnc4sccc4c3=O)nc(NCc3ccc[nH]c3=O)n2)CC1 | sEH | 1 |
274,333,251 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCC1CCN(c2ccncc2)CC1 | O=C(C[C@H](Nc1nc(NCC2CCN(c3ccncc3)CC2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)c1ccc(F)cc1)N[Dy] | BRD4 | 1 |
246,445,178 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COCc1ccccc1CN | Cc1nnc(N)s1 | COCc1ccccc1CNc1nc(Nc2nnc(C)s2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2)n1 | sEH | 1 |
113,566,203 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Cl.Cl.NCc1cc(Br)cc2cccnc12 | COc1ccc(Nc2nc(NCc3cc(Br)cc4cccnc34)nc(N[C@H](C(=O)N[Dy])C3CCCCC3)n2)cc1OC | BRD4 | 1 |
258,996,619 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | NCc1c(Br)cncc1Br | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(NCc3c(Br)cncc3Br)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)s1 | HSA | 1 |
71,989,684 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1CC(CN)C(C)O1 | Nc1n[nH]c2ncccc12 | CC1CC(CNc2nc(Nc3n[nH]c4ncccc34)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)C(C)O1 | HSA | 1 |
229,065,468 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(-c2cc(N)on2)c1 | Br.Br.NCC1CCCN1c1cccnn1 | COc1cccc(-c2cc(Nc3nc(NCC4CCCN4c4cccnn4)nc(Nc4ncc(Br)cc4C(=O)N[Dy])n3)on2)c1 | BRD4 | 1 |
148,856,092 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1cncc1C(CN)N1CCCC1 | Cl.Cl.Cn1cncc1CN | Cn1cncc1CNc1nc(NCC(c2cncn2C)N2CCCC2)nc(Nc2c(F)cc(Br)cc2C(=O)N[Dy])n1 | HSA | 1 |
18,805,599 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccccc1OCCCCN | NCc1cccs1 | COc1ccccc1OCCCCNc1nc(NCc2cccs2)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | BRD4 | 1 |
19,649,211 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)(CN)C(=O)N1CCCC1 | Nc1ccc2c(c1)CNC2=O | CCC(C)C(Nc1nc(NCC(C)(C)C(=O)N2CCCC2)nc(Nc2ccc3c(c2)CNC3=O)n1)C(=O)N[Dy] | BRD4 | 1 |
81,794,468 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | Nc1cc(Br)ccn1 | CC1CN(S(=O)(=O)CCNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(Br)ccn3)n2)CC(C)O1 | sEH | 1 |
198,073,992 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCc1cn2cccc(F)c2n1 | O=C(N[Dy])c1cc(Nc2nc(NCc3cn4cccc(F)c4n3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)ccc1Cl | BRD4 | 1 |
127,249,298 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCCC2)ccn1 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | O=C(N[Dy])[C@@H](Cc1ccccc1Cl)Nc1nc(Nc2cc(N3CCCC3)ccn2)nc(Nc2n[nH]c3ccc([N+](=O)[O-])cc23)n1 | sEH | 1 |
99,890,444 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | NCC1CCC(C(F)F)CC1 | O=C(N[Dy])[C@H](Cc1ccc(F)cc1F)Nc1nc(NCC2CCC(C(F)F)CC2)nc(NCC2CCC(C(F)F)CC2)n1 | sEH | 1 |
83,378,516 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC=C(Cl)Cl | Cl.Cl.NCCn1cc(C2CC2)nn1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC=C(Cl)Cl)nc(NCCn3cc(C4CC4)nn3)n2)CC1 | sEH | 1 |
82,117,556 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | Cc1ccccc1-n1nc(C)c(CNc2nc(NCCC3CN(c4ncnc5[nH]ncc45)c4ccccc43)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1C | sEH | 1 |
21,192,252 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cc2n(n1)CCCO2 | Nc1ccc2c(c1)CCCC2=O | CCCCC(Nc1nc(NCc2cc3n(n2)CCCO3)nc(Nc2ccc3c(c2)CCCC3=O)n1)C(=O)N[Dy] | BRD4 | 1 |
82,141,289 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(Cl)ccc1N | NCCC(O)C1CCCC1 | Cc1nc(Cl)ccc1Nc1nc(NCCC(O)C2CCCC2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
81,716,255 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=C(C)COCCN.Cl | Cn1cc(C(F)F)c(CN)n1 | C=C(C)COCCNc1nc(NCc2nn(C)cc2C(F)F)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
7,600,543 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ncc([N+](=O)[O-])s1 | Cl.NCc1nnc2ncccn12 | C=CCC(Nc1nc(NCc2nnc3ncccn23)nc(Nc2ncc([N+](=O)[O-])s2)n1)C(=O)N[Dy] | HSA | 1 |
8,619,149 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2cnccc12 | Cl.NCc1nnc2ncccn12 | C=CCC[C@@H](Nc1nc(NCc2nnc3ncccn23)nc(Nc2cccc3cnccc23)n1)C(=O)N[Dy] | sEH | 1 |
81,886,139 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1C | Nc1cnc(Cl)cc1Cl | COC(=O)c1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cnc(Cl)cc3Cl)n2)ccc1C | sEH | 1 |
82,141,169 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(Cl)ccc1N | N#Cc1c(N)cccc1F | Cc1nc(Cl)ccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cccc(F)c2C#N)n1 | sEH | 1 |
72,403,073 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cc1ccc(CN)c(Cl)n1 | Cc1ccc(CNc2nc(NCc3ccc(O)c4ncccc34)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)c(Cl)n1 | sEH | 1 |
42,436,487 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1nc(C2CC2)cs1 | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2nc(C3CC3)cs2)nc(Nc2cc(S(C)(=O)=O)ccc2C(=O)N[Dy])n1 | sEH | 1 |
208,017,221 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | Nc1nc(F)nc2nc[nH]c12 | O=C(N[Dy])c1cccc(-c2cccc(Nc3nc(Nc4cn[nH]c4)nc(Nc4nc(F)nc5nc[nH]c45)n3)c2O)c1 | sEH | 1 |
82,071,086 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1F | CCC1COCCN1CCN.Cl.Cl | CCC1COCCN1CCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(F)c(C)c2)n1 | sEH | 1 |
257,193,555 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | CC1=CCN(CCN)CC1.Cl.Cl | CC(=O)SCCN.Cl | CC(=O)SCCNc1nc(NCCN2CC=C(C)CC2)nc(N[C@H](CC(=O)N[Dy])c2ccc(Cl)cc2)n1 | BRD4 | 1 |
74,740,759 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cl.Cn1c(CN)n[nH]c1=O | Cn1c(CNc2nc(NCc3cnc4n3CCOC4)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)n[nH]c1=O | HSA | 1 |
94,638,028 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]ncc2c1 | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])[C@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCc2nnc3ncccn23)nc(Nc2ccc3[nH]ncc3c2)n1 | HSA | 1 |
18,088,209 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1cnoc1C1CC1 | Cl.NCC1CCCC2(CCC2)C1O | CC(C)CC(Nc1nc(NCc2cnoc2C2CC2)nc(NCC2CCCC3(CCC3)C2O)n1)C(=O)N[Dy] | BRD4 | 1 |
214,037,317 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1ccc2c(c1)COC2=O | O=C1OCc2cc(Nc3nc(NCc4ccc(O)c5ncccc45)nc(Nc4cccc(I)c4C(=O)N[Dy])n3)ccc21 | HSA | 1 |
112,081,680 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)COC2=O | NCCc1ncc(Br)s1 | O=C1OCc2cc(Nc3nc(NCCc4ncc(Br)s4)nc(N[C@H](C(=O)N[Dy])C4CC4)n3)ccc21 | BRD4 | 1 |
174,824,350 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cc1ccsc1CN | Cc1ccsc1CNc1nc(NCc2cncc(F)c2)nc(Nc2cc(F)cc(F)c2C(=O)N[Dy])n1 | HSA | 1 |
254,354,339 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cc1cc(N)n[nH]1 | Cc1cc(Nc2nc(NCc3cncc(F)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccs3)n2)n[nH]1 | sEH | 1 |
81,761,240 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)OC(C)(C)C.Cl | COc1cc(C)c(N)cn1 | COc1cc(C)c(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC(C)OC(C)(C)C)n2)cn1 | sEH | 1 |
128,340,942 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1ccc(Cl)c(F)c1 | O=C(N[Dy])[C@@H](Cc1csc2ccccc12)Nc1nc(Nc2ccc(Cl)c(F)c2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
83,186,915 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(CO)c1 | NCC(c1cccc(F)c1)N1CCOCC1 | Cc1ccc(Nc2nc(NCC(c3cccc(F)c3)N3CCOCC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c(CO)c1 | sEH | 1 |
268,630,073 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | COC1(OC)CC(CN)C1 | COC1(OC)CC(CNc2nc(NCCS(=O)(=O)c3ccc(Cl)cc3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)C1 | sEH | 1 |
81,896,852 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cccc(N)n1 | COC1(CN)CCC1 | COC(=O)c1cccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3(OC)CCC3)n2)n1 | sEH | 1 |
273,750,005 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | COc1cncc(N)c1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(Nc2cncc(OC)c2)nc(N[C@@H](CC(=O)N[Dy])c2ccc(F)cc2)n1 | sEH | 1 |
82,107,461 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(S(C)(=O)=O)cc1N | Cl.NCCCNC(=O)c1ccc(F)cc1 | Cc1ccc(S(C)(=O)=O)cc1Nc1nc(NCCCNC(=O)c2ccc(F)cc2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
57,066,905 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cc1ccnc(Cl)c1N | Cl.NCC12CC3CC(CC(C3)C1)C2 | Cc1ccc(C[C@H](Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(Nc3c(C)ccnc3Cl)n2)C(=O)N[Dy])cc1 | sEH | 1 |
58,754,893 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ccncc1[N+](=O)[O-] | NCc1cn2cccc(F)c2n1 | Cc1ccc(Nc2nc(NCc3cn4cccc(F)c4n3)nc(Nc3ccncc3[N+](=O)[O-])n2)c(C(=O)N[Dy])c1 | HSA | 1 |
198,432,372 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1C(=O)Cc2cc(CN)ccc21.Cl | NCc1ccc(CN2CCCC2=O)cc1 | CN1C(=O)Cc2cc(CNc3nc(NCc4ccc(CN5CCCC5=O)cc4)nc(Nc4ccc(Cl)cc4C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
16,505,658 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CNC(=O)C(O)CN.Cl | NCc1ccc(Oc2cccnc2)c(F)c1 | CNC(=O)C(O)CNc1nc(NCc2ccc(Oc3cccnc3)c(F)c2)nc(NC(COC(C)(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
214,241,224 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(F)ccc1N | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(F)cc2C#N)nc(Nc2cccc(I)c2C(=O)N[Dy])n1 | HSA | 1 |
232,566,419 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1ccnc(-c2ccccc2)c1 | O=C(N[Dy])C1CCCN1c1nc(NCc2cncc(F)c2)nc(Nc2ccnc(-c3ccccc3)c2)n1 | sEH | 1 |
17,360,694 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cnc(Cl)cc1Cl | Cl.Cl.NCC#Cc1cccnc1 | CC(C)(C)OCC(Nc1nc(NCC#Cc2cccnc2)nc(Nc2cnc(Cl)cc2Cl)n1)C(=O)N[Dy] | BRD4 | 1 |
200,731,230 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | CS(=O)(=O)Nc1cccc(N)c1 | COc1ccc(Nc2nc(Nc3cccc(NS(C)(=O)=O)c3)nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)cc1OC | BRD4 | 1 |
82,412,333 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1Cl | Nc1n[nH]c2c(F)c(F)ccc12 | N#Cc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3n[nH]c4c(F)c(F)ccc34)n2)ccc1Cl | sEH | 1 |
188,394,630 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | COc1c(F)ccc(F)c1CN.Cl | COc1c(F)ccc(F)c1CNc1nc(Nc2ccc(C(=O)N[Dy])cc2)nc(Nc2cccnc2[N+](=O)[O-])n1 | BRD4 | 1 |
83,634,152 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1c2c(cc3c1CCC3)CCC2 | Cc1cnc(CN)o1.Cl | Cc1cnc(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3c4c(cc5c3CCC5)CCC4)n2)o1 | sEH | 1 |
17,457,426 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)(C#N)c1ccc(N)cc1 | Cl.Cl.NCC(=O)NCCN1CCOCC1 | CC(C)CC(Nc1nc(NCC(=O)NCCN2CCOCC2)nc(Nc2ccc(C(C)(C)C#N)cc2)n1)C(=O)N[Dy] | BRD4 | 1 |
58,880,578 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)c1nnc([C@H]2C[C@H](CN)[C@H](O)C2)[nH]1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NC[C@H]4C[C@H](c5nnc(C(C)C)[nH]5)C[C@H]4O)nc(Nc4c(C)cccc4C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
72,861,852 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | NCC1CCC(F)(F)CC1 | O=C1CCc2cc(Nc3nc(NCC4CCC(F)(F)CC4)nc(NC(CC4CCCCC4)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
236,948,718 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cl.Cn1nnc(CN)c1C(F)F | COc1ccc(N)cc1OC | COc1ccc(Nc2nc(NCc3nnn(C)c3C(F)F)nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)cc1OC | BRD4 | 1 |
102,193,755 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COC(=O)c1cc(N)ccc1Cl | COC(=O)c1cc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)ccc1Cl | BRD4 | 1 |
244,881,826 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(-c2ccccc2)[nH]n1 | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(Nc3cc(-c4ccccc4)[nH]n3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n2)o1 | HSA | 1 |
82,175,024 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | NCc1cc(F)cc(F)c1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cc(F)cc(F)c3)nc(NCC3CCN(CC(F)F)CC3)n2)CC1 | sEH | 1 |
115,139,700 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | Nc1ccc2c(c1)CNC2=O | O=C1NCc2cc(Nc3nc(NCC4CCC(C(F)F)CC4)nc(N[C@H](C(=O)N[Dy])c4ccsc4)n3)ccc21 | BRD4 | 1 |
82,401,842 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cn1ncc2cc(N)ccc21 | Nc1nc(-c2ccccc2Cl)cs1 | Cn1ncc2cc(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(Nc4nc(-c5ccccc5Cl)cs4)n3)ccc21 | sEH | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.