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 |
|---|---|---|---|---|---|---|
278,491,263 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NCc1noc2ccc(F)cc12 | Nc1ccc2c(c1)COC2=O | O=C(Cc1ccc(Nc2nc(NCc3noc4ccc(F)cc34)nc(Nc3ccc4c(c3)COC4=O)n2)cc1)N[Dy] | BRD4 | 0 |
28,067,664 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | NCc1ccncn1 | COC(C)(CCN)OC | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCCC(C)(OC)OC)nc(NCc3ccncn3)n2)c1 | BRD4 | 0 |
34,037,118 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | COc1ccc(N)cc1Cl.Cl | CS(=O)(=O)Nc1cccc(N)c1 | COc1ccc(C(=O)N[Dy])c(Nc2nc(Nc3cccc(NS(C)(=O)=O)c3)nc(Nc3ccc(OC)c(Cl)c3)n2)c1 | BRD4 | 0 |
282,827,471 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(NCc4cnc5n4CCOC5)nc(N4CSC[C@H]4C(=O)N[Dy])n3)sc2c1 | sEH | 0 |
117,323,837 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)N1CCN(c2ccccn2)CC1 | Cn1ncc(C#N)c1N | Cn1ncc(C#N)c1Nc1nc(NCCC(=O)N2CCN(c3ccccn3)CC2)nc(N[C@H](CCC2CCCCC2)C(=O)N[Dy])n1 | sEH | 0 |
152,970,921 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(N)s1 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | Cc1nnc(Nc2nc(NCC3CC(=O)N(Cc4ccccc4)C3)nc(Nc3c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c3I)n2)s1 | BRD4 | 0 |
175,050,403 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC=CC1 | Nc1cccnc1Cl | O=C(N[Dy])c1c(F)cc(F)cc1Nc1nc(NCC2(CO)CC=CC2)nc(Nc2cccnc2Cl)n1 | HSA | 0 |
81,728,369 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(=O)Nc1cccc(N)n1 | NCC1CCN(c2ccncc2)CC1 | CC(=O)Nc1cccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3CCN(c4ccncc4)CC3)n2)n1 | sEH | 0 |
96,365,509 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | NCCCc1cc(=O)[nH][nH]1 | O=C(N[Dy])[C@H](Cc1ccc(Cl)cc1Cl)Nc1nc(NCCCc2cc(=O)[nH][nH]2)nc(NCc2ccc(O)c3ncccc23)n1 | HSA | 0 |
23,676,092 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | Cl.Cl.NCC#Cc1cccnc1 | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NCC#Cc2cccnc2)nc(NCc2c[nH]c3ccccc23)n1 | sEH | 0 |
64,824,446 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCC(=O)NCc1ccncc1 | Cn1ccc(N)n1 | Cn1ccc(Nc2nc(NCC(=O)NCc3ccncc3)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)n1 | sEH | 0 |
29,423,597 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | C=C(Cl)CN.Cl | CSSCCN.Cl | C=C(Cl)CNc1nc(NCCSSC)nc(Nc2cc(N)c(C(=O)N[Dy])cc2OC)n1 | sEH | 0 |
253,425,631 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | COC(=O)c1cccc(N)n1 | COC(=O)c1cccc(Nc2nc(NCc3nnc(-c4ccncc4)[nH]3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccccc3Cl)n2)n1 | HSA | 0 |
237,445,696 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1nc(-c2ccc(F)cc2)cs1 | Cc1cc(N)nn1C | Cc1cc(Nc2nc(Nc3nc(-c4ccc(F)cc4)cs3)nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)nn1C | HSA | 0 |
136,593,349 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(Cl)c1N | COC(=O)c1cc(N)ccc1Cl | COC(=O)c1cc(Nc2nc(Nc3c(C)ccnc3Cl)nc(Nc3c(C(=O)N[Dy])cc(Cl)c(Br)c3F)n2)ccc1Cl | HSA | 0 |
149,975,941 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | CC(C)(C)c1ocnc1CN.Cl | CC(C)(C)c1ocnc1CNc1nc(NC2=NC(=O)CS2)nc(Nc2c(F)cc(C(=O)N[Dy])cc2F)n1 | HSA | 0 |
47,464,020 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOC1CCS(=O)(=O)C1 | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(NCCOC3CCS(=O)(=O)C3)nc(Nc3cc(C(=O)N[Dy])c(Br)cc3C)n2)nc1C | BRD4 | 0 |
194,099,659 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(Cl)ccc1N | Cn1nccc1N | COC(=O)c1cc(Cl)ccc1Nc1nc(Nc2ccc(C(=O)N[Dy])cn2)nc(Nc2ccnn2C)n1 | HSA | 0 |
280,771,374 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCCN1CCC2(C1)OCCO2 | Cl.NCC1OCCc2ccsc21 | O=C(N[Dy])[C@@H]1CCCN1c1nc(NCCN2CCC3(C2)OCCO3)nc(NCC2OCCc3ccsc32)n1 | BRD4 | 0 |
221,895,422 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(C2CC2)CCCO1 | CC(O)(CN)c1ccsc1 | CC(O)(CNc1nc(NCC2(C3CC3)CCCO2)nc(Nc2cnccc2C(=O)N[Dy])n1)c1ccsc1 | sEH | 0 |
250,013,361 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1c(CN)n[nH]c1=O | C=C1CCC(CN)CC1.Cl | C=C1CCC(CNc2nc(NCc3n[nH]c(=O)n3C)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)CC1 | BRD4 | 0 |
48,010,581 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CC1(CCCCN)OCCO1 | Cl.NCCC1CCCC1(F)F | Cc1cc(Br)c(Nc2nc(NCCCCC3(C)OCCO3)nc(NCCC3CCCC3(F)F)n2)c(C(=O)N[Dy])c1 | BRD4 | 0 |
200,722,067 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | COC1(C(F)(F)CN)CCOCC1.Cl | COc1ccc(CNc2nc(NCC(F)(F)C3(OC)CCOCC3)nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)c(C)c1OC | sEH | 0 |
52,785,604 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc(Br)cc2cccnc12 | CS(=O)(=O)CC1(CN)CCOCC1.Cl | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCc2cc(Br)cc3cccnc23)nc(NCC2(CS(C)(=O)=O)CCOCC2)n1 | HSA | 0 |
244,146,742 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(SC)nc1N | Nc1ccc(-c2ncc[nH]2)cc1 | CCOC(=O)c1cnc(SC)nc1Nc1nc(Nc2ccc(-c3ncc[nH]3)cc2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1 | HSA | 0 |
55,735,395 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COC(=O)c1cc(F)c(F)cc1N | COC(=O)c1ccnc(N)c1 | COC(=O)c1ccnc(Nc2nc(Nc3cc(F)c(F)cc3C(=O)OC)nc(NC(CC(=O)N[Dy])c3ccc(C)cc3)n2)c1 | BRD4 | 0 |
204,306,264 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | Cc1nn(CCN)c(C)c1Cl | Cc1nn(CCNc2nc(NCC3CCN(c4ccc(Br)cc4)C3)nc(Nc3ccc([N+](=O)[O-])c(C(=O)N[Dy])c3)n2)c(C)c1Cl | BRD4 | 0 |
114,715,978 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | Cc1c(Br)cncc1CN.Cl.Cl | CN1C(=O)Cc2cc(CN)ccc21.Cl | Cc1c(Br)cncc1CNc1nc(NCc2ccc3c(c2)CC(=O)N3C)nc(N[C@H](C(=O)N[Dy])c2ccsc2)n1 | HSA | 0 |
213,608,022 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CCN)C(=O)N1.Cl | Cc1sc(N)c(C#N)c1C | Cc1sc(Nc2nc(NCCC3CC(C)(C)NC3=O)nc(Nc3cccc(I)c3C(=O)N[Dy])n2)c(C#N)c1C | BRD4 | 0 |
205,364,667 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)N1CCCO1 | Cl.NCC1(F)CCCCC1 | O=C(N[Dy])c1cc([N+](=O)[O-])ccc1Nc1nc(NCC(=O)N2CCCO2)nc(NCC2(F)CCCCC2)n1 | BRD4 | 0 |
28,767,288 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nccnc1N | CN(Cc1ccco1)Cc1ccccc1CN | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(NCc2ccccc2CN(C)Cc2ccco2)nc(Nc2nccnc2C)n1 | BRD4 | 0 |
204,292,782 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(C(N)=O)=NO1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCC2CC(C(N)=O)=NO2)nc(Nc2ccc([N+](=O)[O-])c(C(=O)N[Dy])c2)n1 | BRD4 | 0 |
16,629,004 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccnc(N)n1 | Nc1nc(Cl)c2cn[nH]c2n1 | COc1ccnc(Nc2nc(Nc3nc(Cl)c4cn[nH]c4n3)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)n1 | HSA | 0 |
56,162,335 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NCCCNC(=O)C1CCC1 | Nc1ncnc2[nH]ncc12 | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCCCNC(=O)C3CCC3)nc(Nc3ncnc4[nH]ncc34)n2)cc1 | HSA | 0 |
95,172,449 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)cc1Br | COC(=O)c1ccc(N)cc1O | COC(=O)c1ccc(Nc2nc(Nc3ccc(C)c(Br)c3)nc(N[C@@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)cc1O | sEH | 0 |
274,177,812 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | NC/C=C/Br | NCC1CSCCN1Cc1ccccc1 | O=C(C[C@H](Nc1nc(NC/C=C/Br)nc(NCC2CSCCN2Cc2ccccc2)n1)c1ccc(F)cc1)N[Dy] | BRD4 | 0 |
294,755,230 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCCN1C(=O)CCC1=O | CC1(C)CC(CCN)C(=O)N1.Cl | CC1(C)CC(CCNc2nc(NCCCN3C(=O)CCC3=O)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)C(=O)N1 | HSA | 0 |
270,221,463 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | Nc1cc(CO)ccn1 | CC(C)(C)OC(=O)n1ncc2cc(Nc3nc(Nc4cc(CO)ccn4)nc(N[C@H](CC(=O)N[Dy])Cc4ccc(I)cc4)n3)ccc21 | BRD4 | 0 |
268,628,232 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOc1ccc(F)c(F)c1 | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | O=C(C[C@H](Cc1ccc(Cl)cc1)Nc1nc(NCCOc2ccc(F)c(F)c2)nc(NCc2nc3c(F)c(F)ccc3[nH]2)n1)N[Dy] | BRD4 | 0 |
78,485,805 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | COCc1ccccc1CN | COCc1ccccc1CNc1nc(NCC(C)(C)CCC#N)nc(NC2(C(=O)N[Dy])CCCCC2)n1 | BRD4 | 0 |
18,282,914 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)c(O)c(Cl)c1 | COC(=O)c1cc(N)cs1 | COC(=O)c1cc(Nc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(NC(CC(C)C)C(=O)N[Dy])n2)cs1 | sEH | 0 |
220,589,590 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc(-c2ccncc2)no1 | Nc1cc(Br)ccn1 | O=C(N[Dy])c1cncc(Nc2nc(NCc3nc(-c4ccncc4)no3)nc(Nc3cc(Br)ccn3)n2)n1 | HSA | 0 |
260,197,766 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Nc1ccc(F)c(Cl)c1 | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | O=C(C[C@@H](Nc1nc(Nc2ccc(F)c(Cl)c2)nc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)n1)c1cccc([N+](=O)[O-])c1)N[Dy] | sEH | 0 |
264,364,142 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cccnc1N | Nc1ccc2nccn2c1 | N#Cc1cccnc1Nc1nc(Nc2ccc3nccn3c2)nc(N[C@H](CC(=O)N[Dy])Cc2c(F)c(F)c(F)c(F)c2F)n1 | sEH | 0 |
21,171,784 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCCC(=O)Nc1ccncc1 | Cl.NCCCNC(=O)C1CCC1 | CCCCC(Nc1nc(NCCCNC(=O)C2CCC2)nc(NCCC(=O)Nc2ccncc2)n1)C(=O)N[Dy] | HSA | 0 |
232,880,841 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccn1 | Nc1nc(F)nc2nc[nH]c12 | O=C(N[Dy])C1CCCN1c1nc(NCc2ccccn2)nc(Nc2nc(F)nc3nc[nH]c23)n1 | BRD4 | 0 |
15,038,510 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1nc(Cl)ccc1N | Cc1nc(Cl)ccc1Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(N2CCN(C(=O)OC(C)(C)C)C2C(=O)N[Dy])n1 | sEH | 0 |
75,362,722 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | NCC1CS(=O)(=O)c2ccccc21 | COC(=O)c1ccc(Nc2nc(NCC3CS(=O)(=O)c4ccccc43)nc(NC3(C(=O)N[Dy])CC3)n2)cc1OC | HSA | 0 |
200,857,478 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(Cl)n1 | Cl.NCc1cc(C(F)(F)F)co1 | Cc1ccc(Nc2nc(NCc3cc(C(F)(F)F)co3)nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)c(Cl)n1 | sEH | 0 |
247,205,649 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | NCCC(=O)NCc1ccncc1 | O=C(C[C@@H](Cc1ccc(Cl)cc1)Nc1nc(NCCC(=O)NCc2ccncc2)nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)n1)N[Dy] | BRD4 | 0 |
243,750,801 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(=O)c(O)co1 | COC(=O)c1ccc(N)cc1O | COC(=O)c1ccc(Nc2nc(NCc3cc(=O)c(O)co3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)cc1O | BRD4 | 0 |
198,230,240 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | Nc1ccc(F)cc1CO | O=C(N[Dy])c1cc(Nc2nc(Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)nc(Nc3ccc(F)cc3CO)n2)ccc1Cl | sEH | 0 |
107,581,823 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1N1CCOCC1 | CC(CN)Sc1ccccc1 | CC(CNc1nc(NCc2ccccc2N2CCOCC2)nc(N[C@@H](Cc2ccsc2)C(=O)N[Dy])n1)Sc1ccccc1 | sEH | 0 |
1,346,563 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(C(CN)N2CCOCC2)cc1OC | Cn1c(N)cc(=O)n(C)c1=O | C#CC[C@@H](Nc1nc(NCC(c2ccc(OC)c(OC)c2)N2CCOCC2)nc(Nc2cc(=O)n(C)c(=O)n2C)n1)C(=O)N[Dy] | HSA | 0 |
119,899,597 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(O)(CN)CN1CCOCC1 | Cl.NCCC(=O)NCc1ccccc1 | CC(O)(CNc1nc(NCCC(=O)NCc2ccccc2)nc(N[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1)CN1CCOCC1 | HSA | 0 |
192,732,142 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCCC2)c1 | Cc1cc(N)nn1C | Cc1cc(Nc2nc(Nc3cccc(N4CCCC4)c3)nc(Nc3ccc(C(=O)N[Dy])cc3O)n2)nn1C | HSA | 0 |
89,957,531 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1cc(Br)c(Br)s1 | Nc1n[nH]c2ncccc12 | O=C(N[Dy])[C@H](CCC1CCCCC1)Nc1nc(NCCc2cc(Br)c(Br)s2)nc(Nc2n[nH]c3ncccc23)n1 | sEH | 0 |
219,379,853 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(Cl)n1 | Nc1nccc(Cl)n1 | Cc1ccc(Nc2nc(Nc3nccc(Cl)n3)nc(Nc3cnc(Cl)cc3C(=O)N[Dy])n2)c(Cl)n1 | sEH | 0 |
61,967,317 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | CC(CCN)S(C)=O | Cc1ccccc1[C@@H](CC(=O)N[Dy])Nc1nc(NCCC(C)S(C)=O)nc(Nc2ccc3c(c2)CCCC3=O)n1 | HSA | 0 |
99,557,376 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(CCN)s1.Cl.Cl | CN1CCN(Cc2ccccc2N)CC1 | Cc1cnc(CCNc2nc(Nc3ccccc3CN3CCN(C)CC3)nc(N[C@@H](Cc3ccc(F)cc3F)C(=O)N[Dy])n2)s1 | BRD4 | 0 |
227,789,689 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | CCC(C)(O)CCN | Cl.Cl.NCC(O)c1ccncc1 | CCC(C)(O)CCNc1nc(NCC(O)c2ccncc2)nc(Nc2nc3ncc(CNc4ccc(C(=O)N[Dy])cc4)nc3c(=O)[nH]2)n1 | HSA | 0 |
216,515,298 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | Cl.NCC1CCCOC1 | O=C(N[Dy])c1ccccc1C(=O)c1ccccc1Nc1nc(NCc2c(F)cccc2N2CCCC2)nc(NCC2CCCOC2)n1 | BRD4 | 0 |
6,540,272 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | C#Cc1ccc(N)cc1 | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | C#Cc1ccc(Nc2nc(NCc3ccc(N4CCOCC4)cc3C(F)(F)F)nc(NC(CC=C)C(=O)N[Dy])n2)cc1 | sEH | 0 |
41,192,572 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2ncc[nH]2)cc1 | NCc1cccc2c1OCO2 | COc1nccc(C(=O)N[Dy])c1Nc1nc(NCc2cccc3c2OCO3)nc(Nc2ccc(-c3ncc[nH]3)cc2)n1 | HSA | 0 |
107,678,923 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cn1 | Nc1cccc2[nH]ccc12 | O=C(N[Dy])[C@H](Cc1ccsc1)Nc1nc(Nc2ccc(F)cn2)nc(Nc2cccc3[nH]ccc23)n1 | HSA | 0 |
50,767,808 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | Nc1ccc2nsnc2c1 | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCc2ccnc(C(N)=O)c2)nc(Nc2ccc3nsnc3c2)n1 | sEH | 0 |
223,428,199 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | NC/C=C/Br | CC1CN(S(=O)(=O)CCNc2nc(NC/C=C/Br)nc(Nc3nc(C(F)(F)F)c(C(=O)N[Dy])s3)n2)CC(C)O1 | HSA | 0 |
261,602,000 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | Cl.Cn1cc(CN)c(=O)[nH]c1=O | CCSCCNc1nc(NCc2cn(C)c(=O)[nH]c2=O)nc(N2CCC[C@H]2CC(=O)N[Dy])n1 | sEH | 0 |
39,321,251 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | CCN1CCN(Cc2ccc(N)nc2)CC1 | NCc1cccc(C(F)(F)F)c1 | CCN1CCN(Cc2ccc(Nc3nc(NCc4cccc(C(F)(F)F)c4)nc(Nc4cccc(OC)c4C(=O)N[Dy])n3)nc2)CC1 | sEH | 0 |
175,922,768 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncc[nH]1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(NCc3ncc[nH]3)nc(Nc3cc(F)ccc3C(=O)N[Dy])n2)sc1Br | sEH | 0 |
292,743,526 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CCOC1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(NCCC3CCOC3)nc(N3C[C@@H](O)C[C@@H]3C(=O)N[Dy])n2)sc1Br | HSA | 0 |
117,636,592 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1CO | Cn1cc(CN)cn1 | Cn1cc(CNc2nc(Nc3ncccc3CO)nc(N[C@H](CCC3CCCCC3)C(=O)N[Dy])n2)cn1 | HSA | 0 |
29,732,204 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)CCCCN | NCC(c1cccs1)N1CCOCC1 | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCCCCS(C)=O)nc(NCC(c2cccs2)N2CCOCC2)n1 | sEH | 0 |
190,447,028 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1cc(N)nnc1Cl | Cc1cc(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3Cl)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)nnc1Cl | sEH | 0 |
250,264,358 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCN1CCC2(C1)OCCO2 | Cl.Cl.NCC#Cc1cccnc1 | O=C(C[C@@H](Cc1ccc(I)cc1)Nc1nc(NCC#Cc2cccnc2)nc(NCCN2CCC3(C2)OCCO3)n1)N[Dy] | sEH | 0 |
219,014,869 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | CCn1nccc1CN | CCn1nccc1CNc1nc(Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)nc(Nc2cnc(Cl)cc2C(=O)N[Dy])n1 | HSA | 0 |
27,620,536 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cc1cc([N+](=O)[O-])c(N)cc1Cl | COc1ccc2nc(N)sc2c1 | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(Nc3nc4ccc(OC)cc4s3)nc(Nc3cc(Cl)c(C)cc3[N+](=O)[O-])n2)c1 | HSA | 0 |
253,863,332 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | C=CCSCCN | C[Si](C)(C)C#Cc1ccc(N)cn1 | C=CCSCCNc1nc(Nc2ccc(C#C[Si](C)(C)C)nc2)nc(N[C@@H](CC(=O)N[Dy])Cc2cccs2)n1 | sEH | 0 |
249,817,992 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1c(CN)oc2ccc(F)cc12.Cl | CN(C)C(CN)c1ccco1 | Cc1c(CNc2nc(NCC(c3ccco3)N(C)C)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)oc2ccc(F)cc12 | BRD4 | 0 |
40,744,455 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1Cl | Nc1cc(-c2cccc(Br)c2)no1 | COc1nccc(C(=O)N[Dy])c1Nc1nc(Nc2ccc(Cl)c(C)n2)nc(Nc2cc(-c3cccc(Br)c3)no2)n1 | BRD4 | 0 |
78,277,776 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | Nc1cc(-c2cccc(Br)c2)no1 | O=C1C(N2CCOCC2)=CCCN1c1ccc(Nc2nc(Nc3cc(-c4cccc(Br)c4)no3)nc(NC3(C(=O)N[Dy])CCCC3)n2)cc1 | BRD4 | 0 |
112,784,037 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOC2(CCOCC2)C1 | Cc1cnc(CN)o1.Cl | Cc1cnc(CNc2nc(NCC3CCOC4(CCOCC4)C3)nc(N[C@H](C(=O)N[Dy])C3CCCC3)n2)o1 | BRD4 | 0 |
54,878,407 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(OCCCN)c1C.Cl | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCCCOc2cccc(C)c2C)nc(NCc2cn3cc(Br)ccc3n2)n1 | HSA | 0 |
132,741,926 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1 | NCC1CSCCN1Cc1ccccc1 | O=C(N[Dy])[C@H]1CC[C@H](Nc2nc(NCC3CSCCN3Cc3ccccc3)nc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3)n2)CC1 | sEH | 0 |
167,845,585 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CCN)C(=O)N1.Cl | NCC1CCCn2ccnc21 | CC1(C)CC(CCNc2nc(NCC3CCCn4ccnc43)nc(Nc3cc(Cl)cc(C(=O)N[Dy])c3)n2)C(=O)N1 | HSA | 0 |
264,125,802 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCNC(=O)c1cnccn1 | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(NCCNC(=O)c2cnccn2)nc(N[C@H](CC(=O)N[Dy])Cc2c(F)c(F)c(F)c(F)c2F)n1 | BRD4 | 0 |
151,567,567 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCn1cc2cc(N)ccc2n1 | COC(=O)c1cc(Cl)nc(Cl)c1N | CCn1cc2cc(Nc3nc(Nc4c(F)cccc4C(=O)N[Dy])nc(Nc4c(C(=O)OC)cc(Cl)nc4Cl)n3)ccc2n1 | HSA | 0 |
21,548,804 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)c(F)c(Cl)c1 | COc1cncc(N)c1 | CCCCC(Nc1nc(Nc2cncc(OC)c2)nc(Nc2cc(Cl)c(F)c(Cl)c2)n1)C(=O)N[Dy] | sEH | 0 |
229,467,465 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc(O)cc1Cl | NCc1cnn(Cc2ccccc2)c1 | O=C(N[Dy])c1cc(Br)cnc1Nc1nc(NCc2cnn(Cc3ccccc3)c2)nc(Nc2ccc(O)cc2Cl)n1 | BRD4 | 0 |
254,279,407 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(Cl)ccc1N | NC/C=C/Br | Cc1nc(Cl)ccc1Nc1nc(NC/C=C/Br)nc(N[C@@H](CC(=O)N[Dy])Cc2cccs2)n1 | HSA | 0 |
3,959,045 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cn1ccnc1N | CS(=O)C1(CN)CCC1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCC2(S(C)=O)CCC2)nc(Nc2nccn2C)n1 | sEH | 0 |
59,615,523 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC[C@@H]1COC[C@H]1O | COc1ccc(CN)cc1C#N.Cl | COc1ccc(CNc2nc(NCC[C@@H]3COC[C@H]3O)nc(Nc3c(C)cccc3C(=O)N[Dy])n2)cc1C#N | BRD4 | 0 |
153,367,619 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccc1CO | CC(=O)c1cccc(N)c1 | CC(=O)c1cccc(Nc2nc(Nc3cc(Br)ccc3CO)nc(Nc3c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c3I)n2)c1 | sEH | 0 |
113,244,180 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccccc2Cl)cs1 | COc1ccnc(N)n1 | COc1ccnc(Nc2nc(Nc3nc(-c4ccccc4Cl)cs3)nc(N[C@H](C(=O)N[Dy])C3CCCC3)n2)n1 | BRD4 | 0 |
85,743,385 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | NCCC1SCCS1 | Nc1ccc2nccnc2c1Br | O=C(N[Dy])[C@H](Nc1nc(NCCC2SCCS2)nc(Nc2ccc3nccnc3c2Br)n1)C1CCCC1 | HSA | 0 |
132,246,058 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)nc1N | Cl.NCc1nc2ccccc2c(=O)[nH]1 | Cc1cnc(Cl)nc1Nc1nc(NCc2nc3ccccc3c(=O)[nH]2)nc(N[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | HSA | 0 |
282,614,879 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nccn1-c1ncccc1CN | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | Cc1nccn1-c1ncccc1CNc1nc(NCC2(c3ccc(Cl)cc3Cl)CCCC2)nc(N2CSC[C@H]2C(=O)N[Dy])n1 | sEH | 0 |
237,726,167 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | COCC1(CN)CCCCC1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | COCC1(CNc2nc(NCCS(=O)(=O)Nc3ccccc3)nc(NCC3(CC(=O)N[Dy])CCCCC3)n2)CCCCC1 | sEH | 0 |
192,690,556 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(Br)c1 | Nc1ccc2nccnc2c1Br | O=C(N[Dy])c1ccc(Nc2nc(Nc3ccc([N+](=O)[O-])c(Br)c3)nc(Nc3ccc4nccnc4c3Br)n2)c(O)c1 | HSA | 0 |
220,370,453 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | Nc1cc(F)c(F)cc1Br | COc1cncc(Nc2nc(Nc3cncc(C(=O)N[Dy])n3)nc(Nc3cc(F)c(F)cc3Br)n2)c1 | sEH | 0 |
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