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 |
|---|---|---|---|---|---|---|
283,099,168 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)c(F)c1 | Cl.Nc1ccc(O)cc1Cl | O=C(N[Dy])[C@@H]1CSCN1c1nc(Nc2ccc(N3CCOCC3)c(F)c2)nc(Nc2ccc(O)cc2Cl)n1 | HSA | 0 |
223,406,862 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | CC(O)(CN)CN1CCOCC1 | Cc1cc(N)ncc1[N+](=O)[O-] | Cc1cc(Nc2nc(NCC(C)(O)CN3CCOCC3)nc(Nc3nc(C(F)(F)F)c(C(=O)N[Dy])s3)n2)ncc1[N+](=O)[O-] | BRD4 | 0 |
2,011,046 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1 | Cc1nccn1-c1ncccc1CN | C#CC[C@@H](Nc1nc(NCc2cccnc2-n2ccnc2C)nc(Nc2ccc(N3CCC(N4CCOCC4)CC3)cc2)n1)C(=O)N[Dy] | sEH | 0 |
84,852,220 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cn[nH]c2c1 | Nc1nc2ccc(Cl)cc2s1 | O=C(N[Dy])c1cccc(CNc2nc(Nc3ccc4cn[nH]c4c3)nc(Nc3nc4ccc(Cl)cc4s3)n2)c1 | HSA | 0 |
240,264,791 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC=C(Cl)Cl | NCc1nc2c(s1)CCCC2 | O=C(CNc1nc(NCC=C(Cl)Cl)nc(NCc2nc3c(s2)CCCC3)n1)N[Dy] | sEH | 0 |
215,438,366 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | Nc1ccc(F)c([N+](=O)[O-])c1 | O=C(N[Dy])c1c(Nc2nc(NCc3ccc4[nH]ccc4c3)nc(Nc3ccc(F)c([N+](=O)[O-])c3)n2)cccc1[N+](=O)[O-] | sEH | 0 |
107,840,623 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Cl | Nc1ncnc2[nH]cnc12 | O=C(N[Dy])[C@H](Cc1ccsc1)Nc1nc(Nc2nccnc2Cl)nc(Nc2ncnc3[nH]cnc23)n1 | HSA | 0 |
143,749,320 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | O=C(N[Dy])c1sc2ncccc2c1Nc1nc(NCc2ccc(-c3c[nH]c(=O)[nH]c3=O)cc2)nc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)n1 | BRD4 | 0 |
263,753,771 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | CC1CN(c2cc(CN)ccn2)CCO1 | CCOC(=O)c1cnc(Nc2nc(NCc3ccnc(N4CCOC(C)C4)c3)nc(N[C@H](CC(=O)N[Dy])Cc3c(F)c(F)c(F)c(F)c3F)n2)cn1 | sEH | 0 |
24,761,715 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | NCc1c(Br)cncc1Br | NCc1ccsc1 | CCc1cccc(Nc2nc(NCc3ccsc3)nc(NCc3c(Br)cncc3Br)n2)c1C(=O)N[Dy] | BRD4 | 0 |
240,046,371 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | Cc1cc(Nc2nc(NCC(=O)N[Dy])nc(NCC(O)c3ccc(Cl)s3)n2)ccc1O | BRD4 | 0 |
66,638,682 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COC(=O)c1cc(N)ccc1F | CCSC1CCC1(O)CN | CCSC1CCC1(O)CNc1nc(Nc2ccc(F)c(C(=O)OC)c2)nc(N[C@@H](Cc2ccc(C#N)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
142,146,519 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccc2[nH]ccc12 | Cl.NCC1OCCc2ccsc21 | O=C(N[Dy])c1cnn(CCO)c1Nc1nc(NCc2nccc3[nH]ccc23)nc(NCC2OCCc3ccsc32)n1 | BRD4 | 0 |
201,175,744 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)cc1C(F)(F)F | Cn1nnc(N)n1 | Cn1nnc(Nc2nc(Nc3ccc(C#N)c(C(F)(F)F)c3)nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)n1 | HSA | 0 |
53,272,265 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(-n2cncn2)c1 | Cl.NCc1cc2ccccc2[nH]c1=O | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCc2cc3ccccc3[nH]c2=O)nc(Nc2cccc(-n3cncn3)c2)n1 | sEH | 0 |
265,128,413 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(F)c(N)c1 | CN1CC(CCN)CC1=O | Cc1ccc(F)c(Nc2nc(NCCC3CC(=O)N(C)C3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)c1 | sEH | 0 |
242,885,534 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | Nc1nc(-c2ccc(Cl)cc2)cs1 | CS(=O)(=O)CC1(CN)CCOCC1.Cl | CS(=O)(=O)CC1(CNc2nc(Nc3nc(-c4ccc(Cl)cc4)cs3)nc(Nc3nc(-c4cccc(OCC(=O)N[Dy])c4)cs3)n2)CCOCC1 | sEH | 0 |
184,296,884 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)cc(O)c1 | Cl.NC1CCC(=O)CC1 | COC(=O)c1cc(O)cc(Nc2nc(Nc3ccc(C(=O)N[Dy])c(Cl)c3)nc(NC3CCC(=O)CC3)n2)c1 | sEH | 0 |
172,005,300 | O=C(Nc1cc(Cl)ncc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(Nc3ccc4c(c3)CNCC4)nc(Nc3cc(Cl)ncc3C(=O)N[Dy])n2)sc1Br | BRD4 | 0 |
219,019,781 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | COc1ccc(Cl)c(N)c1.Cl | COc1ccc(Cl)c(Nc2nc(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)nc(Nc3cnc(Cl)cc3C(=O)N[Dy])n2)c1 | sEH | 0 |
83,804,795 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1Cl | N#Cc1cc(F)ccc1N | N#Cc1cc(F)ccc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccncc2Cl)n1 | sEH | 0 |
5,611,114 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CNC(=O)C(O)CN.Cl | CS(=O)(=O)Nc1cccc(N)c1 | C=CCC(CC=C)(Nc1nc(NCC(O)C(=O)NC)nc(Nc2cccc(NS(C)(=O)=O)c2)n1)C(=O)N[Dy] | HSA | 0 |
10,558,083 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC1CCC(F)(F)CC1 | Cl.NCC1CCCOC1 | C=CC[C@H](Nc1nc(NCC2CCC(F)(F)CC2)nc(NCC2CCCOC2)n1)C(=O)N[Dy] | BRD4 | 0 |
4,728,682 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)n(-c2ccccc2)n1 | CSCc1nnc(CN)[nH]1.Cl | C#CC[C@H](Nc1nc(NCc2nnc(CSC)[nH]2)nc(Nc2cc(C)nn2-c2ccccc2)n1)C(=O)N[Dy] | HSA | 0 |
124,701,922 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn[nH]c1 | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | O=C(N[Dy])[C@@H](Cc1ccc(I)cc1)Nc1nc(NCc2cn[nH]c2)nc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)n1 | HSA | 0 |
66,426,955 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ncc(Cl)nc1Cl | Nc1ncnc(Cl)c1Cl | N#Cc1ccc(C[C@H](CC(=O)N[Dy])Nc2nc(Nc3ncc(Cl)nc3Cl)nc(Nc3ncnc(Cl)c3Cl)n2)cc1 | HSA | 0 |
79,478,363 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccccc2Cl)cs1 | NCC1CSCCN1Cc1ccccc1 | O=C(N[Dy])C1(Nc2nc(NCC3CSCCN3Cc3ccccc3)nc(Nc3nc(-c4ccccc4Cl)cs3)n2)CCCCC1 | sEH | 0 |
177,669,609 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | CN(C)C(=O)C1CCC(CN)O1.Cl | CC1CN(S(=O)(=O)CCNc2nc(NCC3CCC(C(=O)N(C)C)O3)nc(Nc3cc([N+](=O)[O-])ccc3C(=O)N[Dy])n2)CC(C)O1 | BRD4 | 0 |
8,104,502 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCCNC(=O)c1cnccn1 | Nc1ccncn1 | C=CCC[C@@H](Nc1nc(NCCNC(=O)c2cnccn2)nc(Nc2ccncn2)n1)C(=O)N[Dy] | sEH | 0 |
118,745,071 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#CCOc1cccc(CN)c1.Cl | Cl.Cl.NCc1ccc2scnc2c1 | C#CCOc1cccc(CNc2nc(NCc3ccc4scnc4c3)nc(N[C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[Dy])n2)c1 | HSA | 0 |
135,141,430 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)N1CCC1 | Cc1ccsc1CN | Cc1ccsc1CNc1nc(NCC(C)N2CCC2)nc(Nc2c(Br)cccc2C(=O)N[Dy])n1 | HSA | 0 |
132,914,620 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | C#Cc1cccc(N)c1 | C=CCOCCN | C#Cc1cccc(Nc2nc(NCCOCC=C)nc(Nc3c(Br)cc(C(=O)N[Dy])cc3Br)n2)c1 | HSA | 0 |
287,599,484 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nccc(Cl)n1 | NCC(c1cccc(F)c1)N1CCOCC1 | O=C(N[Dy])[C@@H]1Cc2ccccc2N1c1nc(NCC(c2cccc(F)c2)N2CCOCC2)nc(Nc2nccc(Cl)n2)n1 | sEH | 0 |
41,274,086 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)oc1ccccc12 | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(Nc3ccc4c(c3)oc3ccccc34)nc(Nc3c(C(=O)N[Dy])ccnc3OC)n2)nc1C | sEH | 0 |
113,788,109 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Nc1ncnc2[nH]cnc12 | O=C(N[Dy])[C@@H](Nc1nc(NC[C@@H]2CCO[C@H]2c2cn[nH]c2)nc(Nc2ncnc3[nH]cnc23)n1)C1CCCCC1 | sEH | 0 |
24,481,734 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | Nc1nc2nc[nH]c2c(=O)[nH]1 | CCc1cccc(Nc2nc(NCc3nc4c(F)c(F)ccc4[nH]3)nc(Nc3nc4nc[nH]c4c(=O)[nH]3)n2)c1C(=O)N[Dy] | BRD4 | 0 |
55,766,754 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COC(C)(CCN)OC | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | COC(C)(CCNc1nc(Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)nc(NC(CC(=O)N[Dy])c2ccc(C)cc2)n1)OC | BRD4 | 0 |
52,910,498 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccno1 | NCC12CC=CC(C1)OC2 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCCNC(=O)c2ccno2)nc(NCC23CC=CC(C2)OC3)n1 | sEH | 0 |
279,773,662 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1 | COc1cc2nc(Cl)nc(N)c2cc1OC | COc1cc2nc(Cl)nc(Nc3nc(Nc4cc(F)cc(F)c4)nc(N4CCCC[C@H]4C(=O)N[Dy])n3)c2cc1OC | HSA | 0 |
55,621,302 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CC(CN)S(C)=O | CC1(C)NC(=O)N(CCCN)C1=O.Cl | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCCCN3C(=O)NC(C)(C)C3=O)nc(NCC(C)S(C)=O)n2)cc1 | BRD4 | 0 |
76,141,101 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)oc1ccccc12 | Cc1ccc([N+](=O)[O-])c(N)n1 | Cc1ccc([N+](=O)[O-])c(Nc2nc(Nc3ccc4c(c3)oc3ccccc34)nc(NC3(C(=O)N[Dy])CC3)n2)n1 | BRD4 | 0 |
293,783,870 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccccc1N | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | N#Cc1ccccc1Nc1nc(NCc2ccc(N3CCOCC3)cc2C(F)(F)F)nc(N2Cc3ccccc3C[C@@H]2C(=O)N[Dy])n1 | sEH | 0 |
255,244,933 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | Nc1ncc[nH]c1=O | CS(=O)(=O)Nc1ccc(-c2csc(Nc3nc(Nc4ncc[nH]c4=O)nc(N[C@H](CC(=O)N[Dy])c4ccc(Br)cc4)n3)n2)cc1 | HSA | 0 |
129,614,696 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])cn1 | Nc1ccc(-c2ccccc2)cn1 | O=C(N[Dy])[C@@H]1C=C[C@H](Nc2nc(Nc3ccc(-c4ccccc4)cn3)nc(Nc3ncc([N+](=O)[O-])cn3)n2)C1 | sEH | 0 |
212,118,799 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)N1CCN(c2ccccn2)CC1 | CC1CN(c2cc(CN)ccn2)CCO1 | CC1CN(c2cc(CNc3nc(NCCC(=O)N4CCN(c5ccccn5)CC4)nc(Nc4cccc(Cl)c4C(=O)N[Dy])n3)ccn2)CCO1 | HSA | 0 |
96,167,962 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1nc(Cl)ncc1N | Nc1cc(F)c(F)c(F)c1 | COc1nc(Cl)ncc1Nc1nc(Nc2cc(F)c(F)c(F)c2)nc(N[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)N[Dy])n1 | HSA | 0 |
269,828,847 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | CC(CN)N1CCC1 | CC(CNc1nc(NCC2(CO)CC3C=CC2C3)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1)N1CCC1 | BRD4 | 0 |
36,122,244 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COC(=O)c1cc(Cl)ccc1N | NCC(c1cccs1)N1CCOCC1 | COC(=O)c1cc(Cl)ccc1Nc1nc(NCC(c2cccs2)N2CCOCC2)nc(Nc2ccc(OC)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
244,446,961 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | Cc1cc(CNc2nc(NCc3c(C)nn(-c4ccccc4C)c3C)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n2)ccc1Oc1ccc(Cl)cc1Cl | HSA | 0 |
194,169,010 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | COc1cc(C#N)c(F)cc1N | Nc1cccnc1F | COc1cc(C#N)c(F)cc1Nc1nc(Nc2ccc(C(=O)N[Dy])cn2)nc(Nc2cccnc2F)n1 | HSA | 0 |
48,606,269 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | Cc1cc(Br)c(Nc2nc(NCc3nnc(-c4ccncc4)[nH]3)nc(NCC3(O)C4C5CC6C7C5CC4C7C63)n2)c(C(=O)N[Dy])c1 | sEH | 0 |
13,679,751 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | NCc1cnc(N2CCOCC2)c(F)c1 | CC(C)(C)OC(=O)CCC(Nc1nc(NCCN2C(=O)c3ccccc3S2(=O)=O)nc(NCc2cnc(N3CCOCC3)c(F)c2)n1)C(=O)N[Dy] | BRD4 | 0 |
291,119,743 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COCc1ccccc1CN | NCc1c(Br)cncc1Br | COCc1ccccc1CNc1nc(NCc2c(Br)cncc2Br)nc(N2CCOC[C@@H]2C(=O)N[Dy])n1 | HSA | 0 |
126,045,333 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | NCc1cc(C(F)F)on1 | O=C(CCNc1nc(NCc2cc(C(F)F)on2)nc(N[C@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1)NC1CCCC1 | BRD4 | 0 |
242,400,973 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | Cl.NCC(=O)NC1CCC1 | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | CC(C)CC(C)(CNc1nc(NCC(=O)NC2CCC2)nc(Nc2nc(-c3cccc(OCC(=O)N[Dy])c3)cs2)n1)NC(=O)c1cc(Cl)c(Cl)[nH]1 | HSA | 0 |
177,224,989 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1ccccc1Br | Nc1cccc2ncccc12 | O=C(N[Dy])c1ccc(I)cc1Nc1nc(NCC(O)COc2ccccc2Br)nc(Nc2cccc3ncccc23)n1 | HSA | 0 |
284,075,880 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)n1 | Nc1ccc(Cl)c(F)c1 | O=C(N[Dy])[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1nc(NCc2cccc(C(F)(F)F)n2)nc(Nc2ccc(Cl)c(F)c2)n1 | BRD4 | 0 |
142,115,269 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | O=C(N[Dy])c1cnn(CCO)c1Nc1nc(NCCS(=O)(=O)c2ccc(Cl)cc2)nc(NC[C@@H]2CCO[C@H]2c2cn[nH]c2)n1 | HSA | 0 |
246,165,847 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(C2CC2)cs1 | Cc1ccc(N)c(CO)c1 | Cc1ccc(Nc2nc(Nc3nc(C4CC4)cs3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)c(CO)c1 | HSA | 0 |
148,810,474 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | CC(F)(F)CN.Cl | CC(F)(F)CNc1nc(NCc2ccc(CN3C(=O)CNC3=O)cc2)nc(Nc2c(F)cc(Br)cc2C(=O)N[Dy])n1 | HSA | 0 |
267,694,703 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCN1CCC2(C1)OCCO2 | Br.Br.NCC1CCCN1c1cccnn1 | O=C(C[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCCN2CCC3(C2)OCCO3)nc(NCC2CCCN2c2cccnn2)n1)N[Dy] | sEH | 0 |
48,390,628 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cc1sc(N)c(C#N)c1C | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | Cc1cc(Br)c(Nc2nc(NC[C@@H]3CCO[C@@H]3c3nc(C4CC4)no3)nc(Nc3sc(C)c(C)c3C#N)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
231,421,942 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(N)c(C#N)c1C | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | Cc1sc(Nc2nc(NCC3(c4ccc5c(c4)OCO5)CCCCC3)nc(Nc3ncc(C(=O)N[Dy])s3)n2)c(C#N)c1C | HSA | 0 |
280,165,214 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(F)c(F)cc1N | COc1ccc(N)cc1OC | COC(=O)c1cc(F)c(F)cc1Nc1nc(Nc2ccc(OC)c(OC)c2)nc(N2CCC[C@H]2C(=O)N[Dy])n1 | sEH | 0 |
231,563,720 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCN1C(=O)CCC1=O | Cc1cnc(F)c(CN)c1 | Cc1cnc(F)c(CNc2nc(NCCCN3C(=O)CCC3=O)nc(Nc3ncc(C(=O)N[Dy])s3)n2)c1 | sEH | 0 |
26,221,514 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC1(CCCCN)OCCO1 | Nc1nnn[nH]1 | COC(=O)CC(Nc1nc(NCCCCC2(C)OCCO2)nc(Nc2nnn[nH]2)n1)C(=O)N[Dy] | sEH | 0 |
1,216,333 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCOc1cc(N)ccn1 | Cl.NCCC1CC1 | C#CC[C@@H](Nc1nc(NCCC2CC2)nc(Nc2ccnc(OCC)c2)n1)C(=O)N[Dy] | HSA | 0 |
72,304,601 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(O)c(CN)n1.Cl.Cl | N#Cc1ccccc1N | Cc1ccc(O)c(CNc2nc(Nc3ccccc3C#N)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)n1 | sEH | 0 |
259,059,782 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Nc1cc(Cl)ccn1 | Cc1ccc([N+](=O)[O-])c(N)n1 | Cc1ccc([N+](=O)[O-])c(Nc2nc(Nc3cc(Cl)ccn3)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)n1 | sEH | 0 |
208,240,781 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CC2(CCC1CN)CC2.Cl.Cl | Nc1cc(Cl)c([N+](=O)[O-])cn1 | CN1CC2(CCC1CNc1nc(Nc3cc(Cl)c([N+](=O)[O-])cn3)nc(Nc3cccc(Br)c3C(=O)N[Dy])n1)CC2 | sEH | 0 |
203,070,498 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)cn1 | N#Cc1ccsc1N | Cc1cnc(Nc2nc(Nc3ccc(I)cc3C(=O)N[Dy])nc(Nc3sccc3C#N)n2)cn1 | BRD4 | 0 |
171,797,360 | O=C(Nc1cc(Cl)ncc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CC2(CC2)CO1 | COc1nc(C)nc(N)n1 | COc1nc(C)nc(Nc2nc(NCC3CC4(CC4)CO3)nc(Nc3cc(Cl)ncc3C(=O)N[Dy])n2)n1 | sEH | 0 |
274,121,646 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Cl.NCc1nc2ccccc2c(=O)[nH]1 | CC1CCc2nc(CN)sc2C1 | CC1CCc2nc(CNc3nc(NCc4nc5ccccc5c(=O)[nH]4)nc(N[C@@H](CC(=O)N[Dy])c4ccc(F)cc4)n3)sc2C1 | BRD4 | 0 |
153,333,120 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)c1 | Cc1nnsc1CN | Cc1nnsc1CNc1nc(NCc2cccc(C(F)(F)F)c2)nc(Nc2c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c2I)n1 | BRD4 | 0 |
118,606,014 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)C(=O)CCC2 | Nc1nc(Cl)c2cc[nH]c2n1 | O=C1CCCc2ccc(Nc3nc(Nc4nc(Cl)c5cc[nH]c5n4)nc(N[C@H](Cc4cc(F)cc(F)c4)C(=O)N[Dy])n3)cc21 | BRD4 | 0 |
261,898,562 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(O)c(N)c1 | NCc1ccsc1 | Cc1cnc(O)c(Nc2nc(NCc3ccsc3)nc(N3CCC[C@H]3CC(=O)N[Dy])n2)c1 | sEH | 0 |
200,315,706 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | CCC1COCCN1CCN.Cl.Cl | CCC1COCCN1CCNc1nc(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)nc(Nc2ccc(Cl)nc2C(=O)N[Dy])n1 | BRD4 | 0 |
63,858,800 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NCc1ncon1 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | N#Cc1ccc(C[C@@H](CC(=O)N[Dy])Nc2nc(NCc3ncon3)nc(Nc3n[nH]c4ccc([N+](=O)[O-])cc34)n2)cc1 | sEH | 0 |
253,191,817 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1Cl | Nc1nccc(Cl)n1 | Cc1nc(Nc2nc(Nc3nccc(Cl)n3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccccc3Cl)n2)ccc1Cl | HSA | 0 |
290,226,450 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)nc1N | Nc1cccc(N2CCOCC2)c1 | Cc1cnc(Cl)nc1Nc1nc(Nc2cccc(N3CCOCC3)c2)nc(N2CC[C@@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
249,558,329 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1(C)NC(=O)N(CCCN)C1=O.Cl | CC(CN)Sc1ccccc1 | CC(CNc1nc(NCCCN2C(=O)NC(C)(C)C2=O)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1)Sc1ccccc1 | sEH | 0 |
90,875,563 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.Cn1cncc1CN | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(NCc4cncn4C)nc(N[C@@H](Cc4c(F)c(F)c(F)c(F)c4F)C(=O)N[Dy])n3)sc2c1 | HSA | 0 |
226,429,962 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c([N+](=O)[O-])c1 | Nc1nc2cccc(Br)n2n1 | O=C(N[Dy])c1ccc2[nH]c(Nc3nc(Nc4ccc(F)c([N+](=O)[O-])c4)nc(Nc4nc5cccc(Br)n5n4)n3)nc2c1 | BRD4 | 0 |
193,260,102 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(CCN)s1.Cl.Cl | Cl.Nc1ccc(O)cc1Cl | Cc1cnc(CCNc2nc(Nc3ccc(O)cc3Cl)nc(Nc3ccc(C(=O)N[Dy])cc3OC(F)(F)F)n2)s1 | BRD4 | 0 |
228,821,166 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | Nc1n[nH]c2cc(Cl)ccc12 | CC(C)(C)OC(=O)N1Cc2c(Nc3nc(Nc4ncc(Br)cc4C(=O)N[Dy])nc(Nc4n[nH]c5cc(Cl)ccc45)n3)n[nH]c2C1(C)C | BRD4 | 0 |
19,321,794 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cc(-c2ccccc2)[nH]n1 | NCCc1ncc(Br)s1 | CC(OC(C)(C)C)C(Nc1nc(NCCc2ncc(Br)s2)nc(NCc2cc(-c3ccccc3)[nH]n2)n1)C(=O)N[Dy] | BRD4 | 0 |
217,337,147 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(=O)[nH]c1=O | Cl.Cl.NCCn1cc(C2CC2)nn1 | Cn1cc(CNc2nc(NCCn3cc(C4CC4)nn3)nc(Nc3cccnc3C(=O)N[Dy])n2)c(=O)[nH]c1=O | sEH | 0 |
156,845,821 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)cc1F | CC(C)(CN)C(=O)N1CCCC1 | CC(C)(CNc1nc(Nc2cc(-n3cccn3)ccc2C(=O)N[Dy])nc(Nc2ncc(Cl)cc2F)n1)C(=O)N1CCCC1 | HSA | 0 |
91,592,053 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1CCCC(CN)O1 | CCOC(=O)c1c(C)csc1N | CCOC(=O)c1c(C)csc1Nc1nc(NCC2CCCC(C)O2)nc(N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N[Dy])n1 | HSA | 0 |
157,627,100 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(OCCO)CCC1 | Cl.Cn1c(CN)n[nH]c1=O | Cn1c(CNc2nc(NCC3(OCCO)CCC3)nc(Nc3cc(Br)c(Cl)cc3C(=O)N[Dy])n2)n[nH]c1=O | sEH | 0 |
112,664,839 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(N)c(C#N)c1C | NCCOc1cccnc1 | Cc1sc(Nc2nc(NCCOc3cccnc3)nc(N[C@H](C(=O)N[Dy])C3CCCC3)n2)c(C#N)c1C | HSA | 0 |
4,016,632 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC12CC=CC(C1)OC2 | Cc1cc(CN)c(C)s1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCc2cc(C)sc2C)nc(NCC23CC=CC(C2)OC3)n1 | HSA | 0 |
147,446,223 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(C(C)C)n1 | NCc1cn2cc(Cl)ccc2n1 | Cc1cc(Nc2nc(NCc3cn4cc(Cl)ccc4n3)nc(Nc3c(Cl)cccc3C(=O)N[Dy])n2)n(C(C)C)n1 | BRD4 | 0 |
225,529,244 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | C=C(Cl)CN.Cl | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | C=C(Cl)CNc1nc(Nc2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)nc(Nc2nc3cc(C(=O)N[Dy])ccc3[nH]2)n1 | sEH | 0 |
47,634,430 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | Nc1ccc(C(=O)N2CCOCC2)cc1 | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCCc2coc3ccccc23)nc(Nc2ccc(C(=O)N3CCOCC3)cc2)n1 | HSA | 0 |
154,536,738 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCCC2=O)cc1 | NC1COC1 | O=C(N[Dy])c1cccc(I)c1Nc1nc(Nc2ccc(N3CCCC3=O)cc2)nc(NC2COC2)n1 | BRD4 | 0 |
135,197,540 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | Nc1ncnc2c1ncn2C1CCCCO1 | CCOC(=O)c1cnc(Nc2nc(Nc3c(Br)cccc3C(=O)N[Dy])nc(Nc3ncnc4c3ncn4C3CCCCO3)n2)cn1 | sEH | 0 |
231,328,164 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(Nc2ccc(Cl)c(C)c2)nc(Nc2ncc(C(=O)N[Dy])s2)n1 | BRD4 | 0 |
109,946,144 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | Nc1cc(=O)[nH]c(=O)[nH]1 | O=C(N[Dy])[C@H](Cc1cscn1)Nc1nc(Nc2cc(=O)[nH]c(=O)[nH]2)nc(Nc2cccnc2[N+](=O)[O-])n1 | sEH | 0 |
50,955,839 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1c2c(cc3c1CCC3)CCC2 | NCc1cn(C(F)F)c2ccccc12 | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCc2cn(C(F)F)c3ccccc23)nc(Nc2c3c(cc4c2CCC4)CCC3)n1 | sEH | 0 |
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