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 |
|---|---|---|---|---|---|---|
81,715,706 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=C(C)COCCN.Cl | Cc1ccc(F)c(N)c1 | C=C(C)COCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(C)ccc2F)n1 | sEH | 1 |
8,180,510 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | C=CCC[C@@H](Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)n1)C(=O)N[Dy] | sEH | 1 |
18,632,260 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCOC(=O)c1csc(N)n1 | Cc1sc(N)c(C#N)c1C | CCOC(=O)c1csc(Nc2nc(Nc3sc(C)c(C)c3C#N)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)n1 | HSA | 1 |
108,776,303 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCCC2=O)cc1 | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])[C@H](Cc1csc2ccccc12)Nc1nc(NCc2nnc3ncccn23)nc(Nc2ccc(N3CCCC3=O)cc2)n1 | sEH | 1 |
83,687,810 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(C(F)(F)F)c1 | Cl.NCC(F)(F)C1CC1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC(F)(F)C3CC3)nc(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)CC1 | sEH | 1 |
178,775,149 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCN1CCN(Cc2ccc(N)nc2)CC1 | N#Cc1ccsc1N | CCN1CCN(Cc2ccc(Nc3nc(Nc4cc5ccccc5cc4C(=O)N[Dy])nc(Nc4sccc4C#N)n3)nc2)CC1 | HSA | 1 |
108,529,675 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cc(O)ccn1 | Cn1ccc(S(=O)(=O)NCCN)c1 | Cn1ccc(S(=O)(=O)NCCNc2nc(Nc3cc(O)ccn3)nc(N[C@@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)c1 | HSA | 1 |
256,556,391 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | Cl.Cn1cc(N)ccc1=O | Nc1n[nH]c2cc(Cl)ccc12 | Cn1cc(Nc2nc(Nc3n[nH]c4cc(Cl)ccc34)nc(N[C@H](CC(=O)N[Dy])c3ccc(C(F)(F)F)cc3)n2)ccc1=O | BRD4 | 1 |
72,898,855 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | CS(=O)CCCCN | CS(=O)CCCCNc1nc(Nc2cccc3cnccc23)nc(NC(CC2CCCCC2)C(=O)N[Dy])n1 | HSA | 1 |
83,175,221 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | Cl.NCCC1CC1 | Cc1cc(Nc2nc(NCCC3CC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)on1 | sEH | 1 |
111,315,736 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnccc1N | N#Cc1c[nH]nc1N | COC(=O)c1cnccc1Nc1nc(Nc2n[nH]cc2C#N)nc(N[C@H](C(=O)N[Dy])C2CC2)n1 | HSA | 1 |
82,532,003 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4cccnc4)nc(NCC4CCC(C(=O)N[Dy])CC4)n3)ccc2[nH]1 | sEH | 1 |
82,114,184 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-c1csc(N)n1 | CCOC(=O)c1c(C)csc1N | CCOC(=O)c1c(C)csc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc(-c3ccccc3C)cs2)n1 | sEH | 1 |
83,396,222 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCOc1cccc(F)c1 | Cl.NCc1cc(C(F)(F)F)co1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCCOc3cccc(F)c3)nc(NCc3cc(C(F)(F)F)co3)n2)CC1 | sEH | 1 |
13,437,051 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)ccc1O | CC1(C)CC(CN)C(C)(C)O1 | Cc1cc(Nc2nc(NCC3CC(C)(C)OC3(C)C)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)ccc1O | BRD4 | 1 |
83,473,697 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc(O)cc1Cl | Cc1nnc(N)s1 | Cc1nnc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc(O)cc3Cl)n2)s1 | sEH | 1 |
255,947,149 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1ccncc1[N+](=O)[O-] | N#Cc1nc[nH]c1N | N#Cc1nc[nH]c1Nc1nc(Nc2ccncc2[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])c2ccc(Br)cc2)n1 | HSA | 1 |
284,851,530 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc[n+]([O-])c1 | CCC(CN)Oc1ccccc1C.Cl | CCC(CNc1nc(NCc2ccc[n+]([O-])c2)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1)Oc1ccccc1C | BRD4 | 1 |
157,322,495 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nccn1-c1ncccc1CN | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3cccnc3-n3ccnc3C)nc(Nc3cc(Br)c(Cl)cc3C(=O)N[Dy])n2)n1 | sEH | 1 |
82,108,013 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(S(C)(=O)=O)cc1N | Nc1nc(Cl)c2cn[nH]c2n1 | Cc1ccc(S(C)(=O)=O)cc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc(Cl)c3cn[nH]c3n2)n1 | sEH | 1 |
31,035,036 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Cl.Cn1cc(N)ccc1=O | Br.NCc1cccc(Br)n1 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCc3cccc(Br)n3)nc(Nc3ccc(=O)n(C)c3)n2)cn1 | BRD4 | 1 |
218,084,970 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | Nc1cccc2[nH]ccc12 | COC(=O)c1ccc(Nc2nc(Nc3ccnc(C(=O)N[Dy])c3)nc(Nc3cccc4[nH]ccc34)n2)cc1OC | BRD4 | 1 |
81,724,271 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=CCOCCN | CC12CCC(CN)(C1)OC2.Cl | C=CCOCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC23CCC(C)(CO2)C3)n1 | sEH | 1 |
82,071,401 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1F | Cc1ccc(N)nn1 | Cc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(F)c(C)c3)n2)nn1 | sEH | 1 |
18,192,186 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC(=O)NC1CCCC1 | Nc1ccc2c(c1)CCC2=O | CC(C)CC(Nc1nc(NCCC(=O)NC2CCCC2)nc(Nc2ccc3c(c2)CCC3=O)n1)C(=O)N[Dy] | BRD4 | 1 |
83,136,722 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)c(N)s1 | Nc1ncnc2[nH]cnc12 | Cc1cc(C#N)c(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ncnc4[nH]cnc34)n2)s1 | sEH | 1 |
285,022,531 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | Cl.Cl.NCC=Cc1cccnc1 | O=C(N[Dy])[C@@H]1Cc2ccc(O)cc2CN1c1nc(NCC=Cc2cccnc2)nc(NCc2nnc(-c3ccncc3)[nH]2)n1 | HSA | 1 |
83,824,763 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(F)cc2)cs1 | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC3(c4ccc5c(c4)OCO5)CCCCC3)nc(Nc3nc(-c4ccc(F)cc4)cs3)n2)CC1 | sEH | 1 |
83,523,071 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1ccccc1Br | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(NCC(O)COc2ccccc2Br)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
265,651,321 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1Cl | Nc1cc(=O)[nH]c(=S)[nH]1 | O=C(C[C@H](Cc1ccc(Br)cc1)Nc1nc(Nc2cc(=O)[nH]c(=S)[nH]2)nc(Nc2ccc(F)cc2Cl)n1)N[Dy] | HSA | 1 |
81,978,752 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cn1 | COc1ccccc1-c1nnc(N)s1 | COc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nnc(-c4ccccc4OC)s3)n2)cn1 | sEH | 1 |
64,066,008 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | 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])Cc2ccc(C#N)cc2)n1 | BRD4 | 1 |
82,356,041 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc[nH]1 | Cn1ncc(C#N)c1N | Cn1ncc(C#N)c1Nc1nc(NCc2ccc[nH]2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
229,487,730 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)cccc1F | NCCC1CCOC1 | N#Cc1c(F)cccc1Nc1nc(NCCC2CCOC2)nc(Nc2ncc(Br)cc2C(=O)N[Dy])n1 | BRD4 | 1 |
237,293,868 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1cnc(Cl)cn1 | O=C(CC(Nc1nc(Nc2cnc(Cl)cn2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)c1ccc(Br)cc1)N[Dy] | BRD4 | 1 |
98,579,601 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Cc1cnc(F)c(CN)c1 | Cc1cnc(F)c(CNc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@@H](Cc3ccc(F)cc3)C(=O)N[Dy])n2)c1 | BRD4 | 1 |
273,243,555 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.NCC1(OCCO)CCS(=O)(=O)C1 | O=C(C[C@H](Cc1cccs1)Nc1nc(NCC2(OCCO)CCS(=O)(=O)C2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 1 |
81,794,549 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | Nc1ccc(F)c(C(F)(F)F)c1 | CC1CN(S(=O)(=O)CCNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(F)c(C(F)(F)F)c3)n2)CC(C)O1 | sEH | 1 |
37,917,255 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@H](C(=O)N[Dy])c3ccc(OC)cc3)n2)n[nH]1 | BRD4 | 1 |
176,443,171 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccnc2)cs1 | Nc1nccc(=O)[nH]1 | O=C(N[Dy])c1ccc(F)cc1Nc1nc(Nc2nccc(=O)[nH]2)nc(Nc2nc(-c3cccnc3)cs2)n1 | HSA | 1 |
173,300,219 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(CCCCN)OCCO1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCCCC4(C)OCCO4)nc(Nc4cc(F)c(F)cc4C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
74,158,371 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | NCc1nccs1 | CC1(C)OB(c2ccc(Nc3nc(NCc4nccs4)nc(NC(Cc4ccccc4)C(=O)N[Dy])n3)cc2)OC1(C)C | BRD4 | 1 |
82,612,826 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1 | N#Cc1nc[nH]c1N | N#Cc1nc[nH]c1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(F)c(Cl)c2)n1 | sEH | 1 |
13,606,479 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cn1nnc(CN)c1C(F)F | Nc1ccc2c(c1)CC(=O)N2 | Cn1nnc(CNc2nc(Nc3ccc4c(c3)CC(=O)N4)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)c1C(F)F | BRD4 | 1 |
281,754,287 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | Nc1cccc(N2CCCC2)c1 | O=C(N[Dy])[C@@H]1CCCN1C(=O)[C@@H]1CCCN1c1nc(NCc2nnc(-c3ccncc3)[nH]2)nc(Nc2cccc(N3CCCC3)c2)n1 | sEH | 1 |
33,561,206 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Nc1cc2cccnc2c2ncccc12 | NCc1cc(C(F)F)on1 | COc1cc(Nc2nc(NCc3cc(C(F)F)on3)nc(Nc3cc4cccnc4c4ncccc34)n2)c(C(=O)N[Dy])cc1OC | sEH | 1 |
271,318,970 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | N#Cc1ccc(N)cc1C(F)(F)F | CC(C)(CCC#N)CNc1nc(Nc2ccc(C#N)c(C(F)(F)F)c2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1 | sEH | 1 |
188,069,643 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc(O)cc1Cl | COc1nc(C)nc(N)n1 | COc1nc(C)nc(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3ccc(O)cc3Cl)n2)n1 | BRD4 | 1 |
123,427,226 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSSCCN.Cl | Nc1ncnc2[nH]ncc12 | CSSCCNc1nc(Nc2ncnc3[nH]ncc23)nc(N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | sEH | 1 |
112,125,289 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | Nc1ccc2c(c1)CC(=O)N2 | O=C1Cc2cc(Nc3nc(Nc4cccnc4[N+](=O)[O-])nc(N[C@H](C(=O)N[Dy])C4CC4)n3)ccc2N1 | HSA | 1 |
190,926,747 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(Nc4ccc(OC)c(OC)c4)nc(Nc4ccc(C(=O)N[Dy])cc4F)n3)n2n1 | BRD4 | 1 |
200,460,127 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | Cn1ccc(N)n1 | Cn1ccc(Nc2nc(Nc3nncs3)nc(Nc3ccc(Cl)nc3C(=O)N[Dy])n2)n1 | HSA | 1 |
285,126,924 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCCN1CC2CCC1C2 | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | CC(C)(C)OC(=O)n1ncc2cc(Nc3nc(NCCN4CC5CCC4C5)nc(N4Cc5cc(O)ccc5C[C@H]4C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
128,166,822 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1Cl | COc1ccc(N)cc1OC | COc1ccc(Nc2nc(Nc3ccc(Cl)c(C#N)c3)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
59,735,218 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cn1c(N)cc(=O)n(C)c1=O | Cc1cccc(C(=O)N[Dy])c1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2cc(=O)n(C)c(=O)n2C)n1 | HSA | 1 |
74,938,032 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | CC(O)CCN | CC(O)CCNc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
82,774,379 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nccc2cccnc12 | Cc1nc(N)ccc1Cl | Cc1nc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nccc4cccnc34)n2)ccc1Cl | sEH | 1 |
109,450,304 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | O=C(N[Dy])[C@H](Cc1cscn1)Nc1nc(NCc2cncc(F)c2)nc(NCC2(c3ccc(Cl)cc3Cl)CCCC2)n1 | sEH | 1 |
83,824,184 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(F)cc2)cs1 | Cl.Cl.NCCc1nccn1C(F)F | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCc3nccn3C(F)F)nc(Nc3nc(-c4ccc(F)cc4)cs3)n2)CC1 | sEH | 1 |
83,508,845 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccccc1N | Nc1ccc(F)c(Cl)c1 | N#Cc1ccccc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc(F)c(Cl)c2)n1 | sEH | 1 |
96,839,120 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | Nc1ccc2nccn2c1 | O=C(N[Dy])[C@H](Cc1ccc(Cl)cc1Cl)Nc1nc(Nc2ccc3cnccc3c2)nc(Nc2ccc3nccn3c2)n1 | sEH | 1 |
209,207,070 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2ccc(C(C)(C)C#N)cc2)nc(Nc2cccc(C(=O)N[Dy])c2)n1 | BRD4 | 1 |
82,735,055 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(Cl)cc2)cs1 | NCC1(O)CC1 | O=C(N[Dy])C1CCC(CNc2nc(NCC3(O)CC3)nc(Nc3nc(-c4ccc(Cl)cc4)cs3)n2)CC1 | sEH | 1 |
285,260,007 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1F | Cl.Cn1cc(CN)c(Br)n1 | Cn1cc(CNc2nc(Nc3ccc(F)c(Cl)c3F)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)c(Br)n1 | BRD4 | 1 |
83,832,593 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(C2CC2)cs1 | Cc1ccsc1CN | Cc1ccsc1CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2nc(C3CC3)cs2)n1 | sEH | 1 |
82,121,186 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(Cl)c1N | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3c(C)ccnc3Cl)n2)n1 | sEH | 1 |
117,650,848 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | Nc1nc[nH]n1 | O=C(N[Dy])[C@@H](CCC1CCCCC1)Nc1nc(Nc2nc[nH]n2)nc(Nc2nncs2)n1 | HSA | 1 |
74,099,010 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=CCNC(=O)CN.Cl | Nc1ccc2ncccc2c1 | C=CCNC(=O)CNc1nc(Nc2ccc3ncccc3c2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
246,004,272 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.NCC1CCOCC12CCCC2 | O=C(C[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCC2CCOCC23CCCC3)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 1 |
83,172,542 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)nnc1Cl | CCOC(=O)c1cccnc1N | CCOC(=O)c1cccnc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cc(C)c(Cl)nn2)n1 | sEH | 1 |
264,604,947 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | CC1(C)CC(CN)C(C)(C)O1 | CC1(C)CC(CNc2nc(Nc3ccc4c(c3)CCCC4=O)nc(N[C@H](CC(=O)N[Dy])Cc3c(F)c(F)c(F)c(F)c3F)n2)C(C)(C)O1 | BRD4 | 1 |
82,018,409 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)Nc1cccc(N)c1 | NCC(O)COc1cccc(Cl)c1Cl | CS(=O)(=O)Nc1cccc(Nc2nc(NCC(O)COc3cccc(Cl)c3Cl)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
83,360,858 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2CC1C1CC21 | Cn1cc(N)cn1 | Cn1cc(Nc2nc(NCC3CC4CC3C3CC43)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cn1 | sEH | 1 |
227,396,568 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(NCCc3coc4ccccc34)nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)n2)c1C | BRD4 | 1 |
83,705,825 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1CO | Nc1nc2ccccc2s1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3nc4ccccc4s3)nc(Nc3ccc(F)cc3CO)n2)CC1 | sEH | 1 |
83,557,928 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC(O)C1CCCC1 | Nc1cn[nH]c1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCC(O)C3CCCC3)nc(Nc3cn[nH]c3)n2)CC1 | sEH | 1 |
38,639,338 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2cncc(F)c2)nc(NC[C@@H]2C[C@H](F)CN2Cc2ccnn2C)n1 | HSA | 1 |
83,592,458 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | CC(C)(CN)CCC#N | CC(C)(CCC#N)CNc1nc(NCc2c[nH]c3ccccc23)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
17,298,753 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)CNC2=O | CC(CN)Sc1ccccc1 | CC(CNc1nc(Nc2ccc3c(c2)CNC3=O)nc(NC(COC(C)(C)C)C(=O)N[Dy])n1)Sc1ccccc1 | BRD4 | 1 |
57,529,836 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cn1ncc(C#N)c1N | Cc1ccc(C[C@H](Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(Nc3c(C#N)cnn3C)n2)C(=O)N[Dy])cc1 | BRD4 | 1 |
82,474,046 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC1OCCc2ccccc21 | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(NCCC2OCCc3ccccc32)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
131,264,559 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | NCc1nccs1 | Cn1cc(Nc2nc(NCc3nccs3)nc(N[C@H]3CC[C@@H](C(=O)N[Dy])C3)n2)ccc1=O | BRD4 | 1 |
82,146,233 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ncc(N)cc1Br | Nc1ccc2c(c1)CC(=O)N2 | Cc1ncc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc4c(c3)CC(=O)N4)n2)cc1Br | sEH | 1 |
132,548,715 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1cccc(Cl)c1Cl | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCC(O)COc3cccc(Cl)c3Cl)nc(N[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)ccc1=O | BRD4 | 1 |
168,166,523 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(Cl)c(N)c1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1ccc(Cl)c(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(Nc3cc(Cl)cc(C(=O)N[Dy])c3)n2)c1 | sEH | 1 |
81,838,406 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCS(=O)CCN.Cl | NCc1ccon1 | CCS(=O)CCNc1nc(NCc2ccon2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
62,857,457 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | NCC1CCN(c2ccncc2)CC1 | Nc1nnn[nH]1 | Cn1cc(C[C@@H](Nc2nc(NCC3CCN(c4ccncc4)CC3)nc(Nc3nnn[nH]3)n2)C(=O)N[Dy])c2ccccc21 | sEH | 1 |
74,963,325 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | O=C1CCC(N2C(=O)c3cccc(Nc4nc(Nc5cc(N6CCNCC6)ccc5[N+](=O)[O-])nc(NC(Cc5ccccc5)C(=O)N[Dy])n4)c3C2=O)C(=O)N1 | BRD4 | 1 |
259,321,269 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | CNC(=O)c1ccc(N)cc1F | CNC(=O)c1ccc(Nc2nc(Nc3ccccc3N3CCN(C(=O)OC(C)(C)C)CC3)nc(N[C@H](CC(=O)N[Dy])c3cccc([N+](=O)[O-])c3)n2)cc1F | BRD4 | 1 |
82,379,123 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2c(=O)[nH]ccn12 | COc1cc(N)cc(OC)c1 | COc1cc(Nc2nc(NCc3nnc4c(=O)[nH]ccn34)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc(OC)c1 | sEH | 1 |
83,653,949 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)cnc1Cl | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NC[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@H]34)nc(Nc3cc(Cl)cnc3Cl)n2)CC1 | sEH | 1 |
83,129,168 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1Br | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cccc(Br)c3C)n2)[nH]n1 | sEH | 1 |
123,925,665 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1N1CCOCC1 | Nc1ccc2c(c1)CCCC2=O | O=C1CCCc2cc(Nc3nc(NCc4ccccc4N4CCOCC4)nc(N[C@H](Cc4ccc(F)c(F)c4)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
30,222,196 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | Cc1cc2cc(CN)ccc2[nH]1 | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCc2ccc3[nH]ccc3c2)nc(NCc2ccc3[nH]c(C)cc3c2)n1 | HSA | 1 |
75,098,023 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1[N+](=O)[O-] | NCc1nc2ccccc2s1 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(NCc2nc3ccccc3s2)nc(Nc2ccncc2[N+](=O)[O-])n1 | HSA | 1 |
74,609,652 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | Nc1ncnc(=O)[nH]1 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(NCc2nnc(C3CCOC3)[nH]2)nc(Nc2ncnc(=O)[nH]2)n1 | BRD4 | 1 |
183,326,839 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | NCc1ccsc1 | COc1cncc(Nc2nc(NCc3ccsc3)nc(Nc3ccc(C(=O)N[Dy])c(C(F)(F)F)c3)n2)c1 | HSA | 1 |
147,606,285 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Nc1nc[nH]n1 | Cn1cc(Nc2nc(Nc3nc[nH]n3)nc(Nc3c(Cl)cccc3C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
81,731,906 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1ccc(N)c(F)c1 | NCc1ccccc1CN1CCCC1=O | CC(=O)c1ccc(Nc2nc(NCc3ccccc3CN3CCCC3=O)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c(F)c1 | sEH | 1 |
31,988,821 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Cc1ccc(N)nn1 | Cc1cscc1CN | COc1cc(Nc2nc(NCc3cscc3C)nc(Nc3ccc(C)nn3)n2)c(C(=O)N[Dy])c(OC)c1 | HSA | 1 |
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