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 |
|---|---|---|---|---|---|---|
83,077,241 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)c1F | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | COc1cccc(Nc2nc(NCC3(c4ccc(Cl)cc4Cl)CCCC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c1F | sEH | 1 |
82,707,929 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1Cl | Nc1nccc(Cl)n1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3nccc(Cl)n3)nc(Nc3cccnc3Cl)n2)CC1 | sEH | 1 |
292,938,237 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Nc1nccc(=O)[nH]1 | O=C1NCc2cc(Nc3nc(Nc4nccc(=O)[nH]4)nc(N4C[C@@H](O)C[C@@H]4C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
17,716,473 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccccc1OCCCCN | Nc1cc(Cl)c(O)c(Cl)c1 | COc1ccccc1OCCCCNc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
58,873,844 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | NC/C=C/Br | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NC/C=C/Br)nc(NCC(C)(C)CCC#N)n1 | sEH | 1 |
212,946,550 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | CC1Cc2cc(CN)ccc2O1 | CC1Cc2cc(CNc3nc(NCc4ccc(O)c5ncccc45)nc(Nc4cccc(F)c4C(=O)N[Dy])n3)ccc2O1 | HSA | 1 |
85,825,260 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | Cc1nc(CCN)sc1C | Cc1nc(CCNc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(N[C@@H](C(=O)N[Dy])C3CCCC3)n2)sc1C | BRD4 | 1 |
168,273,437 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3cc(Cl)cc(C(=O)N[Dy])c3)n2)cc1 | sEH | 1 |
190,078,579 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(NCc2cncc(F)c2)nc(Nc2ccc(C(=O)N[Dy])cc2Cl)n1 | HSA | 1 |
82,139,477 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(CN)oc1C.Cl.Cl | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(NCc3nc(C)c(C)o3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)sc1C | sEH | 1 |
82,754,561 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc(NCc3ccc(F)cc3)ccc2[N+](=O)[O-])n1 | sEH | 1 |
82,795,769 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C#CCOc1cccc(CN)c1.Cl | COc1cc(Br)ccc1N | C#CCOc1cccc(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc(Br)cc3OC)n2)c1 | sEH | 1 |
284,610,933 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | NCC1(CO)CC2C=CC1C2 | COc1ccc(CNc2nc(NCC3(CO)CC4C=CC3C4)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)c(C)c1OC | BRD4 | 1 |
293,492,240 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)cc1N | Cl.NCC12CC3CC(CC(C3)C1)C2 | Cc1cnc(Cl)cc1Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(N2Cc3ccccc3C[C@@H]2C(=O)N[Dy])n1 | sEH | 1 |
17,571,630 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CN(C)c1ncccc1CN.Cl.Cl | COc1ccccc1-c1nnc(N)s1 | COc1ccccc1-c1nnc(Nc2nc(NCc3cccnc3N(C)C)nc(NC(CC(C)C)C(=O)N[Dy])n2)s1 | BRD4 | 1 |
19,030,272 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cnsc1 | Cc1cc(N)ccc1F | Cc1cc(Nc2nc(NCc3cnsc3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)ccc1F | BRD4 | 1 |
83,581,166 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | COc1cc(CN)c(Br)cn1 | COc1cc(CNc2nc(NCCc3coc4ccccc34)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c(Br)cn1 | sEH | 1 |
19,490,892 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2ncccc2c1 | NCc1sncc1Br | CC(OC(C)(C)C)C(Nc1nc(NCc2sncc2Br)nc(Nc2ccc3ncccc3c2)n1)C(=O)N[Dy] | BRD4 | 1 |
42,053,410 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NCc1cnc2n1CCOC2 | Cc1cnc(N)cn1 | Cc1cnc(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3cc(S(C)(=O)=O)ccc3C(=O)N[Dy])n2)cn1 | HSA | 1 |
81,851,555 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CN(CC(F)(F)F)C(=O)CN.Cl | Nc1cc(F)c(F)c(F)c1 | CN(CC(F)(F)F)C(=O)CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(F)c(F)c(F)c2)n1 | sEH | 1 |
256,293,941 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | COc1ccc(N)cc1[N+](=O)[O-] | NCC1CCC(C(F)F)CC1 | COc1ccc(Nc2nc(NCC3CCC(C(F)F)CC3)nc(N[C@H](CC(=O)N[Dy])c3ccc(C(F)(F)F)cc3)n2)cc1[N+](=O)[O-] | sEH | 1 |
83,477,978 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ncns1 | NCC1CS(=O)(=O)c2ccccc21 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC3CS(=O)(=O)c4ccccc43)nc(Nc3ncns3)n2)CC1 | sEH | 1 |
214,301,763 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | O=C(CCNc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(Nc2cccc(I)c2C(=O)N[Dy])n1)NC1CCCC1 | BRD4 | 1 |
83,881,211 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1noc2ccc(F)cc12 | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | O=C(OCc1ccccc1)N1CCc2nc(Nc3nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)nc(Nc4noc5ccc(F)cc45)n3)sc2C1 | sEH | 1 |
207,501,496 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc[n+]([O-])c1 | Cl.Cl.Cn1cncc1CN | Cn1cncc1CNc1nc(NCc2ccc[n+]([O-])c2)nc(Nc2cccc(-c3cccc(C(=O)N[Dy])c3)c2O)n1 | HSA | 1 |
207,905,164 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Nc1cc(Br)cn2ccnc12 | O=C(N[Dy])c1cccc(-c2cccc(Nc3nc(Nc4ccc(Cn5ccnc5)cc4)nc(Nc4cc(Br)cn5ccnc45)n3)c2O)c1 | HSA | 1 |
91,757,554 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)ccc1N | Nc1nc(Cl)c2[nH]cnc2n1 | COc1cc(F)ccc1Nc1nc(Nc2nc(Cl)c3[nH]cnc3n2)nc(N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N[Dy])n1 | HSA | 1 |
49,014,979 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ncco1 | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | Cc1cc(Br)c(Nc2nc(NCCCc3nc4c(n3Cc3nccn3C)CCCC4)nc(Nc3ncco3)n2)c(C(=O)N[Dy])c1 | HSA | 1 |
13,948,647 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CSC1(CN)CCOCC1.Cl | CSC1(CNc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)CCOCC1 | BRD4 | 1 |
60,418,916 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1nc2ccccc2s1 | Cc1cccc(Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3nc4ccccc4s3)n2)c1C(=O)N[Dy] | sEH | 1 |
83,870,063 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Br | Nc1cc(Cl)c([N+](=O)[O-])cn1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3cc(Cl)c([N+](=O)[O-])cn3)nc(Nc3nccnc3Br)n2)CC1 | sEH | 1 |
82,489,688 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCNC(=O)c1cccnc1 | Nc1cc(Cl)c([N+](=O)[O-])cn1 | O=C(NCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(Cl)c([N+](=O)[O-])cn2)n1)c1cccnc1 | sEH | 1 |
16,509,915 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CNC(=O)c1ccc(N)cc1F | COc1cccc(F)c1CN | CNC(=O)c1ccc(Nc2nc(NCc3c(F)cccc3OC)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)cc1F | BRD4 | 1 |
206,417,111 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3cn4cc(Br)ccc4n3)nc(Nc3ccc4cc(C(=O)N[Dy])ccc4c3)n2)c1 | sEH | 1 |
249,070,789 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | Nc1nc(-c2ccccc2Cl)cs1 | O=C(C[C@@H](Cc1ccc(F)cc1)Nc1nc(NCc2nnc3ncccn23)nc(Nc2nc(-c3ccccc3Cl)cs2)n1)N[Dy] | HSA | 1 |
247,961,101 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | CC(C)c1nc(N)sc1Br | CC(C)c1nc(Nc2nc(NCc3cnc4n3CCOC4)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3Cl)n2)sc1Br | HSA | 1 |
104,350,027 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c([N+](=O)[O-])cn1 | N#Cc1c[nH]nc1N | N#Cc1c[nH]nc1Nc1nc(Nc2cc(Cl)c([N+](=O)[O-])cn2)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | HSA | 1 |
72,075,549 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | Cl.Cl.NCC(O)c1ccncc1 | CNC(=O)c1ccc(Nc2nc(NCC(O)c3ccncc3)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)cc1F | BRD4 | 1 |
217,190,395 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)cc(C)c1N | Cn1ccc(N)n1 | Cc1cc(O)cc(C)c1Nc1nc(Nc2ccn(C)n2)nc(Nc2cccnc2C(=O)N[Dy])n1 | HSA | 1 |
166,856,697 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | NCCC(=O)NCc1ccncc1 | CNC(=O)c1ccc(Nc2nc(NCCC(=O)NCc3ccncc3)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)cc1F | BRD4 | 1 |
83,237,621 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nccnc1N | CCC(CC)(CN)OC | CCC(CC)(CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2nccnc2C)n1)OC | sEH | 1 |
188,203,614 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)n1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCc3cccc(C(F)(F)F)n3)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)ccc1=O | BRD4 | 1 |
86,116,941 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)Oc1ccc(Cl)cc1 | Cn1cc(N)cn1 | CC(CNc1nc(Nc2cnn(C)c2)nc(N[C@@H](C(=O)N[Dy])C2CCCCC2)n1)Oc1ccc(Cl)cc1 | BRD4 | 1 |
187,766,721 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncn1 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3cc(C)ncn3)n2)cc1 | BRD4 | 1 |
18,660,507 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CN(C)c1ncccc1CN.Cl.Cl | CC1(CN)CCC2(CC1)OCCO2 | CC(OC(C)(C)C)C(Nc1nc(NCc2cccnc2N(C)C)nc(NCC2(C)CCC3(CC2)OCCO3)n1)C(=O)N[Dy] | BRD4 | 1 |
112,182,661 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])cn1 | Nc1cn2nc(Cl)ccc2n1 | O=C(N[Dy])[C@@H](Nc1nc(Nc2cn3nc(Cl)ccc3n2)nc(Nc2ncc([N+](=O)[O-])cn2)n1)C1CC1 | HSA | 1 |
81,785,918 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1(F)CCN(CCN)C1.Cl.Cl | CSc1ccc(CN)o1.Cl | CSc1ccc(CNc2nc(NCCN3CCC(C)(F)C3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)o1 | sEH | 1 |
26,677,140 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cn1cc(N)ccc1=O | Cc1cnc(F)c(CN)c1 | COC(=O)CC(Nc1nc(NCc2cc(C)cnc2F)nc(Nc2ccc(=O)n(C)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
260,549,475 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | CNC(=O)c1ccc(N)cc1F | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | CNC(=O)c1ccc(Nc2nc(NCC3(c4ccc5c(c4)OCO5)CCCCC3)nc(N[C@H](CC(=O)N[Dy])c3cccs3)n2)cc1F | BRD4 | 1 |
79,401,252 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Cl.NCc1ccsc1C(F)(F)F | O=C1NCc2cc(Nc3nc(NCc4ccsc4C(F)(F)F)nc(NC4(C(=O)N[Dy])CCCCC4)n3)ccc21 | BRD4 | 1 |
184,784,078 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1csc(=O)[nH]1 | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])c1ccc(Nc2nc(NCc3csc(=O)[nH]3)nc(NCc3nnc4ncccn34)n2)cc1Cl | sEH | 1 |
81,747,953 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)C(=O)N1CCCC1 | Cl.NCC1CC(CC(N)=O)CO1 | CC(C)(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2CC(CC(N)=O)CO2)n1)C(=O)N1CCCC1 | sEH | 1 |
118,230,419 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOCC12CCCC2 | COC(=O)c1cc(N)cc(F)c1 | COC(=O)c1cc(F)cc(Nc2nc(NCC3CCOCC34CCCC4)nc(N[C@H](Cc3cc(F)cc(F)c3)C(=O)N[Dy])n2)c1 | sEH | 1 |
72,784,954 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | NCc1cc2c(s1)CCSC2 | O=C(N[Dy])C(CC1CCCCC1)Nc1nc(NCc2cc3c(s2)CCSC3)nc(Nc2cc3cccnc3c3ncccc23)n1 | HSA | 1 |
83,028,701 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | CS(=O)(=O)NC(=O)CCN.Cl | COc1c(F)ccc(F)c1CNc1nc(NCCC(=O)NS(C)(=O)=O)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,211,030 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccncc1C(F)(F)F | Cc1cc(Cl)ncc1N | Cc1cc(Cl)ncc1Nc1nc(NCc2ccncc2C(F)(F)F)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
179,957,375 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | Nc1nnn[nH]1 | COC(=O)c1cncc(Nc2nc(Nc3ccc(Br)c(C(=O)N[Dy])c3)nc(Nc3nnn[nH]3)n2)c1 | sEH | 1 |
83,819,108 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cnccn1 | CN(C)c1cccnc1CN | CN(C)c1cccnc1CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cnccn2)n1 | sEH | 1 |
227,339,928 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | NCC1(C2CC2)CCCO1 | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(NCC2(C3CC3)CCCO2)nc(Nc2nc3ccc(C(=O)N[Dy])cc3s2)n1 | BRD4 | 1 |
227,003,913 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)cc1Br | Cc1cccc2sc(N)nc12 | Cc1ccc(Nc2nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)nc(Nc3nc4c(C)cccc4s3)n2)cc1Br | BRD4 | 1 |
17,461,601 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | NCC1CCC(C(F)F)CC1 | CC(C)CC(Nc1nc(NCC2CCC(C(F)F)CC2)nc(Nc2ccccc2N2CCN(C(=O)OC(C)(C)C)CC2)n1)C(=O)N[Dy] | sEH | 1 |
30,158,827 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCSC1 | Nc1ncnc(=O)[nH]1 | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCC2(O)CCSC2)nc(Nc2ncnc(=O)[nH]2)n1 | HSA | 1 |
13,100,268 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)(C#N)c1ccc(N)cc1 | Nc1ccnc(Cl)n1 | CC(C)(C)OC(=O)CCC(Nc1nc(Nc2ccc(C(C)(C)C#N)cc2)nc(Nc2ccnc(Cl)n2)n1)C(=O)N[Dy] | BRD4 | 1 |
83,468,711 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | Nc1ccc2c(c1)CC(=O)N2 | O=C1Cc2cc(Nc3nc(NCc4nnc5ncccn45)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)ccc2N1 | sEH | 1 |
52,273,837 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1nccc2cccnc12 | Nc1n[nH]c2cc(F)ccc12 | Cc1cc(C)c(Nc2nc(Nc3n[nH]c4cc(F)ccc34)nc(Nc3nccc4cccnc34)n2)c(C(=O)N[Dy])c1 | HSA | 1 |
89,826,386 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cn1ccc(S(=O)(=O)NCCN)c1 | Cn1ccc(S(=O)(=O)NCCNc2nc(NCc3ccc(O)c4ncccc34)nc(N[C@@H](CCC3CCCCC3)C(=O)N[Dy])n2)c1 | sEH | 1 |
25,294,098 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | COc1cc(Br)ccc1N | Cl.Cn1cc(N)ccc1=O | COc1cc(Br)ccc1Nc1nc(Nc2ccc(=O)n(C)c2)nc(N(C)[C@@H](CC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 1 |
218,221,449 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | Cl.NCCn1cnc2sccc2c1=O | CSc1ccc(CNc2nc(NCCn3cnc4sccc4c3=O)nc(Nc3ccnc(C(=O)N[Dy])c3)n2)cc1C#N | BRD4 | 1 |
115,479,441 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#Cc1ccc(N)cc1 | Cl.Cn1cc(N)ccc1=O | C#Cc1ccc(Nc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)cc1 | BRD4 | 1 |
82,445,591 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(N2CCOCC2)CC1 | Cl.Cl.NCc1ccc2ccccc2n1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3ccc4ccccc4n3)nc(NCC3(N4CCOCC4)CC3)n2)CC1 | sEH | 1 |
82,375,790 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ncon1 | N#Cc1cncnc1N | N#Cc1cncnc1Nc1nc(NCc2ncon2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
81,716,552 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=C(C)COCCN.Cl | NCc1cccnc1 | C=C(C)COCCNc1nc(NCc2cccnc2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
59,598,223 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Nc1cc[nH]n1 | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NCCC2CSC2)nc(Nc2cc[nH]n2)n1 | HSA | 1 |
75,043,206 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(Nc3ccc4c(c3)CNC4=O)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)[nH]1 | BRD4 | 1 |
96,400,134 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | Cn1cc(Nc2nc(NCC3(c4ccc5c(c4)OCO5)CCCCC3)nc(N[C@@H](Cc3ccc(Cl)cc3Cl)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
68,972,349 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cc1c(CN)oc2ccc(F)cc12.Cl | Nc1ccc2c(c1)CNC2=O | Cc1c(CNc2nc(Nc3ccc4c(c3)CNC4=O)nc(N[C@@H](CC(=O)N[Dy])c3ccc(C#N)cc3)n2)oc2ccc(F)cc12 | BRD4 | 1 |
67,276,188 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCc1ccccc1CN1CCCC1=O | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCc3ccccc3CN3CCCC3=O)nc(N[C@@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
89,047,048 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3ccc4[nH]ccc4c3)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)c1 | HSA | 1 |
268,558,887 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCCCC1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCC3(F)CCCCC3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)ccc1=O | BRD4 | 1 |
82,501,148 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1c(Br)cncc1Br | COC(=O)c1nccnc1N | COC(=O)c1nccnc1Nc1nc(NCc2c(Br)cncc2Br)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
83,343,890 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)CC1CC1 | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(NCC(F)(F)CC2CC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
56,519,013 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ccc2c(c1)CCC2=O | NCc1cc2c(s1)CCSC2 | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCc3cc4c(s3)CCSC4)nc(Nc3ccc4c(c3)CCC4=O)n2)cc1 | BRD4 | 1 |
71,917,704 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=C1CCC(CN)CC1.Cl | CCc1cc(N)n[nH]1 | C=C1CCC(CNc2nc(Nc3cc(CC)[nH]n3)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)CC1 | BRD4 | 1 |
13,926,861 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)c([N+](=O)[O-])cn1 | Nc1nc(F)nc2nc[nH]c12 | CC(C)(C)OC(=O)CCC(Nc1nc(Nc2cc(Cl)c([N+](=O)[O-])cn2)nc(Nc2nc(F)nc3nc[nH]c23)n1)C(=O)N[Dy] | BRD4 | 1 |
53,012,314 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccnc(N)c1 | Nc1cc2cccnc2c2ncccc12 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(Nc2cc(C#N)ccn2)nc(Nc2cc3cccnc3c3ncccc23)n1 | HSA | 1 |
17,925,439 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4ccc(-n5cncn5)cc4)nc(NC(CC(C)C)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
199,163,553 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCCc1nccc(C2CC2)n1 | O=C(N[Dy])c1cc(Cl)ccc1Nc1nc(NCCc2nccc(C3CC3)n2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
57,389,190 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCC1(Cc2ccccc2)CC1 | CC(CCN)S(C)=O | Cc1ccc(C[C@H](Nc2nc(NCCC(C)S(C)=O)nc(NCC3(Cc4ccccc4)CC3)n2)C(=O)N[Dy])cc1 | BRD4 | 1 |
100,964,593 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(Cc2ccccc2)CC1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC4(Cc5ccccc5)CC4)nc(N[C@@H](Cc4ccc(I)cc4)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
235,009,456 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | NCCCCN1CCCC1 | Cl.NCc1cc(Br)no1 | O=C(N[Dy])C1CN(c2nc(NCCCCN3CCCC3)nc(NCc3cc(Br)no3)n2)C1 | HSA | 1 |
127,739,346 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(OC)c(N)c1 | NCc1ccsc1 | COc1ccc(OC)c(Nc2nc(NCc3ccsc3)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)c1 | BRD4 | 1 |
74,011,300 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | Nc1cncc(F)c1 | O=C(N[Dy])C(CCc1ccccc1)Nc1nc(Nc2cn[nH]c2)nc(Nc2cncc(F)c2)n1 | HSA | 1 |
62,518,177 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Cc1ccncc1N | Nc1nc[nH]n1 | Cc1ccncc1Nc1nc(Nc2nc[nH]n2)nc(N[C@H](Cc2cn(C)c3ccccc23)C(=O)N[Dy])n1 | HSA | 1 |
256,046,466 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | CC(=O)SCCN.Cl | Nc1cc(=O)[nH]c(=S)[nH]1 | CC(=O)SCCNc1nc(Nc2cc(=O)[nH]c(=S)[nH]2)nc(N[C@H](CC(=O)N[Dy])c2ccc(C(F)(F)F)cc2)n1 | BRD4 | 1 |
83,472,965 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cc(O)ccn1 | Nc1nc2nc[nH]c2c(=O)[nH]1 | O=c1[nH]c(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cc(O)ccn3)n2)nc2nc[nH]c12 | sEH | 1 |
251,522,080 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | NCCC1CSC1 | O=C(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCCC2CSC2)nc(Nc2ccc([N+](=O)[O-])cn2)n1)N[Dy] | HSA | 1 |
119,645,589 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)nc1 | Nc1nccc(=O)[nH]1 | O=C(N[Dy])[C@@H](Cc1ccc(-c2ccccc2)cc1)Nc1nc(Nc2ccc(Cl)nc2)nc(Nc2nccc(=O)[nH]2)n1 | BRD4 | 1 |
82,426,211 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | CC(C)(CN)C(=O)N1CCCC1 | CC(C)(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cnc(C#N)c(C(F)(F)F)c2)n1)C(=O)N1CCCC1 | sEH | 1 |
167,641,185 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CC(=O)N2 | Cl.NCCS(=O)(=O)Nc1ccccc1 | O=C1Cc2cc(Nc3nc(NCCS(=O)(=O)Nc4ccccc4)nc(Nc4cc(C(=O)N[Dy])ccc4Cl)n3)ccc2N1 | BRD4 | 1 |
235,151,551 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Nc1ccc(F)cc1F | Nc1nc2ccccc2s1 | O=C(N[Dy])C1CN(c2nc(Nc3nc4ccccc4s3)nc(Nc3ccc(F)cc3F)n2)C1 | HSA | 1 |
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