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 |
|---|---|---|---|---|---|---|
5,635,492 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1ccc(N)cc1OC | NCc1ccccc1N1CCOCC1 | C=CCC(CC=C)(Nc1nc(NCc2ccccc2N2CCOCC2)nc(Nc2ccc(C(=O)OC)c(OC)c2)n1)C(=O)N[Dy] | HSA | 0 |
192,257,883 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CC(C)(C)c1cc(N)n[nH]1 | CC(C)(C)c1cc(Nc2nc(NCc3cncc(F)c3)nc(Nc3ccc(C(=O)N[Dy])cc3O)n2)n[nH]1 | BRD4 | 0 |
87,949,819 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | CC(C)(CN)CCS(C)(=O)=O.Cl | CC(C)(CCS(C)(=O)=O)CNc1nc(NCc2cc(-c3ccccc3)[nH]n2)nc(N[C@@H](C/C=C/c2ccccc2)C(=O)N[Dy])n1 | HSA | 0 |
77,372,240 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | C=CCSCCN | Cl.Cl.NCc1cc(=O)nc[nH]1 | C=CCSCCNc1nc(NCc2cc(=O)nc[nH]2)nc(NC2(C(=O)N[Dy])CCCC2)n1 | sEH | 0 |
148,173,883 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=C(Cl)CN.Cl | Cl.NCc1cnc(Cl)s1 | C=C(Cl)CNc1nc(NCc2cnc(Cl)s2)nc(Nc2c(F)cc(Br)cc2C(=O)N[Dy])n1 | HSA | 0 |
158,412,819 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nccn1-c1ncccc1CN | NCC1CCN(c2ccncc2)CC1 | Cc1nccn1-c1ncccc1CNc1nc(NCC2CCN(c3ccncc3)CC2)nc(Nc2cc(Br)c(F)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
239,257,892 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Cl.NCc1nc2ccccc2o1 | COc1ccnc(N)n1 | COc1ccnc(Nc2nc(NCc3nc4ccccc4o3)nc(NC3(CC(=O)N[Dy])CCCCC3)n2)n1 | sEH | 0 |
200,074,565 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)cccc1F | Cl.NCC(F)(F)C(F)(F)F | N#Cc1c(F)cccc1Nc1nc(NCC(F)(F)C(F)(F)F)nc(Nc2ccc(Cl)nc2C(=O)N[Dy])n1 | sEH | 0 |
223,002,998 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | NCC12CCCC(CO1)C2 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | O=C(N[Dy])c1ccc(-c2csc(Nc3nc(NCc4cn(-c5ccccc5)nc4-c4ccncc4)nc(NCC45CCCC(CO4)C5)n3)n2)cc1 | sEH | 0 |
40,739,514 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1csc(N)n1 | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | COc1nccc(C(=O)N[Dy])c1Nc1nc(NCc2ccc(N3CCOCC3)cc2C(F)(F)F)nc(Nc2nc(C)cs2)n1 | BRD4 | 0 |
189,495,881 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | Cc1cnc(O)c(N)c1 | Cc1cnc(O)c(Nc2nc(Nc3cn[nH]c3)nc(Nc3ccc(C(=O)N[Dy])cc3C(F)(F)F)n2)c1 | sEH | 0 |
86,692,837 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnnn1 | Cc1cc(N)n(C(C)C)n1 | Cc1cc(Nc2nc(NCCn3cnnn3)nc(N[C@@H](C(=O)N[Dy])C3CCCCC3)n2)n(C(C)C)n1 | HSA | 0 |
205,699,006 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCCC2)ccn1 | Nc1nc(Cl)c2[nH]cnc2n1 | O=C(N[Dy])c1cc([N+](=O)[O-])ccc1Nc1nc(Nc2cc(N3CCCC3)ccn2)nc(Nc2nc(Cl)c3[nH]cnc3n2)n1 | HSA | 0 |
127,800,639 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | COc1cncc(N)n1 | COc1cncc(Nc2nc(NC[C@H]3CC(=O)N(C)[C@@H]3c3cnn(C)c3C)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)n1 | BRD4 | 0 |
112,852,118 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(F)c(Cl)cc1F | NCCN1CCCOCC1 | O=C(N[Dy])[C@@H](Nc1nc(NCCN2CCCOCC2)nc(NCc2cc(F)c(Cl)cc2F)n1)C1CCCC1 | sEH | 0 |
133,248,851 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | Cc1cc(=O)oc2cc(N)ccc12 | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(Nc3ccc4c(C)cc(=O)oc4c3)nc(Nc3c(Br)cc(C(=O)N[Dy])cc3Br)n2)sc1C | sEH | 0 |
18,788,665 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(N)cc1[N+](=O)[O-] | Cc1cc(N)n[nH]1 | COc1ccc(Nc2nc(Nc3cc(C)[nH]n3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)cc1[N+](=O)[O-] | HSA | 0 |
32,056,474 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Cl.Cl.NCC1(c2ccncc2)CC1 | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(NCC2(c3ccncc3)CC2)nc(Nc2cc(OC)cc(OC)c2C(=O)N[Dy])n1 | HSA | 0 |
176,757,423 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(Cl)c(N)c1.Cl | Cl.Cl.NCc1nc2c(s1)CCC2 | COc1ccc(Cl)c(Nc2nc(NCc3nc4c(s3)CCC4)nc(Nc3cc(I)ccc3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
215,849,621 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCSC1CCC1(O)CN | CC(C)NC(=O)NCCN.Cl.Cl | CCSC1CCC1(O)CNc1nc(NCCNC(=O)NC(C)C)nc(Nc2ccccc2C(=O)c2ccccc2C(=O)N[Dy])n1 | sEH | 0 |
206,597,041 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cn1cc(-c2ccccc2CN)cn1 | Nc1ccc2nccn2c1 | Cn1cc(-c2ccccc2CNc2nc(Nc3ccc4cc(C(=O)N[Dy])ccc4c3)nc(Nc3ccc4nccn4c3)n2)cn1 | HSA | 0 |
40,362,575 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)OC(C)(C)C.Cl | CSSCCN.Cl | COc1nccc(C(=O)N[Dy])c1Nc1nc(NCCSSC)nc(NCC(C)OC(C)(C)C)n1 | sEH | 0 |
207,182,589 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | Nc1cc(N2CCCC2)ccn1 | COC(=O)c1cc(Nc2nc(Nc3cc(N4CCCC4)ccn3)nc(Nc3cccc(-c4cccc(C(=O)N[Dy])c4)c3O)n2)ccc1F | BRD4 | 0 |
129,449,564 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cn1 | Br.NCc1cccc(Br)n1 | O=C(N[Dy])[C@@H]1C=C[C@H](Nc2nc(NCc3cccc(Br)n3)nc(Nc3ccc(Cl)cn3)n2)C1 | sEH | 0 |
12,080,836 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCN(CCCN)S(C)(=O)=O | NCCN1CCC2(C1)OCCO2 | CCN(CCCNc1nc(NCCN2CCC3(C2)OCCO3)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n1)S(C)(=O)=O | HSA | 0 |
236,368,261 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)cc(Cl)n1 | Nc1nc2ccc(Cl)cc2o1 | O=C(N[Dy])C1c2ccccc2CN1c1nc(Nc2nc(Cl)cc(Cl)n2)nc(Nc2nc3ccc(Cl)cc3o2)n1 | HSA | 0 |
8,816,766 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCN1CCN(Cc2ccc(N)nc2)CC1 | NCc1sncc1Br | C=CC[C@@H](Nc1nc(NCc2sncc2Br)nc(Nc2ccc(CN3CCN(CC)CC3)cn2)n1)C(=O)N[Dy] | BRD4 | 0 |
32,372,863 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | NCCN1CC[C@@H](O)C1 | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(NCCN3CC[C@@H](O)C3)nc(Nc3cc(OC)cc(OC)c3C(=O)N[Dy])n2)nc1C | HSA | 0 |
237,899,858 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Cc1ccc(N)cc1Br | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | Cc1ccc(Nc2nc(NCC3(CC(=O)N[Dy])CCCCC3)nc(Nc3ccc(N4CCC=C(N5CCOCC5)C4=O)cc3)n2)cc1Br | sEH | 0 |
196,254,945 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CC(CN)CC1=O | Nc1nc(Cl)c(C=O)c(Cl)n1 | CN1CC(CNc2nc(Nc3nc(Cl)c(C=O)c(Cl)n3)nc(Nc3ccc(C(F)(F)F)cc3C(=O)N[Dy])n2)CC1=O | BRD4 | 0 |
283,879,303 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(N)=O | COc1ncc(N)cc1C(F)(F)F | COc1ncc(Nc2nc(NCCNC(N)=O)nc(N3[C@H](C(=O)N[Dy])C[C@@H]4CCCC[C@@H]43)n2)cc1C(F)(F)F | HSA | 0 |
103,700,166 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(C)(CCN)OC | Cc1ccnc(N)c1 | COC(C)(CCNc1nc(Nc2cc(C)ccn2)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1)OC | BRD4 | 0 |
98,116,062 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CCN)C(=O)N1.Cl | Cl.Cl.NCc1ncc[nH]1 | CC1(C)CC(CCNc2nc(NCc3ncc[nH]3)nc(N[C@@H](Cc3ccc(F)cc3)C(=O)N[Dy])n2)C(=O)N1 | BRD4 | 0 |
225,186,054 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC2CC2C1 | Nc1nc[nH]n1 | O=C(N[Dy])c1ccc(Cl)nc1Nc1nc(NCC2CCC3CC3C2)nc(Nc2nc[nH]n2)n1 | BRD4 | 0 |
263,631,563 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1F | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(Nc2ncccc2F)nc(N[C@@H](C/C=C/c2ccccc2)CC(=O)N[Dy])n1 | sEH | 0 |
212,983,173 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | Cc1ccc(F)c(N)c1 | Cc1ccc(F)c(Nc2nc(NCc3nnn(C)c3C(F)F)nc(Nc3cccc(F)c3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
154,382,720 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1SCCS1 | Cl.NCCn1cnc2sccc2c1=O | O=C(N[Dy])c1cccc(I)c1Nc1nc(NCCC2SCCS2)nc(NCCn2cnc3sccc3c2=O)n1 | sEH | 0 |
47,522,148 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1noc(C2CCOCC2)n1 | Nc1ccsc1.O=C(O)C(=O)O | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCc2noc(C3CCOCC3)n2)nc(Nc2ccsc2)n1 | BRD4 | 0 |
90,218,632 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Br)c(F)n1 | Cc1cccc(N)c1Cl | Cc1cccc(Nc2nc(Nc3ccc(Br)c(F)n3)nc(N[C@@H](CCC3CCCCC3)C(=O)N[Dy])n2)c1Cl | HSA | 0 |
285,799,073 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ncc1CN | Cl.NCC1CCCC1 | Cc1cc(F)ncc1CNc1nc(NCC2CCCC2)nc(N2Cc3ccccc3C[C@H]2C(=O)N[Dy])n1 | sEH | 0 |
244,264,105 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COCc1ccc(N)cc1 | N#Cc1c(N)cccc1F | COCc1ccc(Nc2nc(Nc3cccc(F)c3C#N)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n2)cc1 | HSA | 0 |
104,518,586 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | COC(C)(CCN)OC | COC(C)(CCNc1nc(Nc2cncc(Cl)n2)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1)OC | sEH | 0 |
245,789,760 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1csc(=O)[nH]1 | NCCN1CCCOCC1 | O=C(C[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCCN2CCCOCC2)nc(NCc2csc(=O)[nH]2)n1)N[Dy] | BRD4 | 0 |
9,650,667 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(OC(F)(F)F)c(Cl)c1 | Cc1cc(Cl)ncc1N | C=CC[C@@H](Nc1nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)nc(Nc2cnc(Cl)cc2C)n1)C(=O)N[Dy] | BRD4 | 0 |
162,990,852 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1csc(=O)[nH]1 | Cl.NCC1CCOC2(CCOCC2)C1 | O=C(O)c1cc(Nc2nc(NCc3csc(=O)[nH]3)nc(NCC3CCOC4(CCOCC4)C3)n2)cc(C(=O)N[Dy])c1 | BRD4 | 0 |
137,781,185 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | Nc1cc(Cl)ccn1 | O=C(N[Dy])c1ccc(Br)c(F)c1Nc1nc(NCc2cnsc2)nc(Nc2cc(Cl)ccn2)n1 | sEH | 0 |
192,841,313 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | C#Cc1ccc(N)cc1 | CC(CN)c1nccs1 | C#Cc1ccc(Nc2nc(NCC(C)c3nccs3)nc(Nc3ccc(C(=O)N[Dy])cc3OC(F)(F)F)n2)cc1 | sEH | 0 |
293,165,055 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCC1COCCN1CCN.Cl.Cl | Cl.NCc1nc2cc(F)ccc2o1 | CCC1COCCN1CCNc1nc(NCc2nc3cc(F)ccc3o2)nc(N2Cc3ccccc3C[C@@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
73,213,736 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC1(OC)CC(CN)C1 | Cc1ccc(C#N)cc1N | COC1(OC)CC(CNc2nc(Nc3cc(C#N)ccc3C)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)C1 | sEH | 0 |
206,210,378 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | COc1nc(Cl)ncc1N | CC1CN(S(=O)(=O)CCN)CC(C)O1 | COc1nc(Cl)ncc1Nc1nc(NCCS(=O)(=O)N2CC(C)OC(C)C2)nc(Nc2ccc3cc(C(=O)N[Dy])ccc3c2)n1 | sEH | 0 |
185,643,158 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(CN)ccc1C(C)O.Cl.Cl | Nc1ccc2c(c1)COC2=O | Cc1nc(CNc2nc(Nc3ccc(C(=O)N[Dy])c(F)c3)nc(Nc3ccc4c(c3)COC4=O)n2)ccc1C(C)O | sEH | 0 |
250,446,421 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | O=C(C[C@@H](Cc1ccc(I)cc1)Nc1nc(NCCS(=O)(=O)c2ccc(Cl)cc2)nc(Nc2ccc3c(c2)CNCC3)n1)N[Dy] | HSA | 0 |
144,649,532 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cc(-c2cccc(Br)c2)no1 | Cc1nc(CN)sc1C | Cc1nc(CNc2nc(Nc3cc(-c4cccc(Br)c4)no3)nc(Nc3c(Cl)c(Cl)nc(C(=O)N[Dy])c3Cl)n2)sc1C | sEH | 0 |
78,377,665 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | C=C(C)C(=O)NCCN.Cl | C=C(C)C(=O)NCCNc1nc(Nc2cncc(Cl)n2)nc(NC2(C(=O)N[Dy])CCCC2)n1 | HSA | 0 |
185,081,176 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | Cc1ccc(C)c(CN)n1 | Cc1ccc(C)c(CNc2nc(Nc3ccc(C(=O)N[Dy])c(Cl)c3)nc(Nc3ccc4c(c3)CNCC4)n2)n1 | HSA | 0 |
55,120,524 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | C=CCOC(C)CN | C=CCOC(C)CNc1nc(NCc2ccc(CN3C(=O)CNC3=O)cc2)nc(Nc2cc(C(=O)N[Dy])ccc2C)n1 | BRD4 | 0 |
272,460,969 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | Cl.NCCS(=O)(=O)Nc1ccccc1 | CCC(CNc1nc(NCCS(=O)(=O)Nc2ccccc2)nc(N[C@H](CC(=O)N[Dy])Cc2cccs2)n1)Oc1ccccc1C | BRD4 | 0 |
261,636,976 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | CN1CCN(C(=O)CCN)CC1 | CNC(=O)c1ccc(Nc2nc(NCCC(=O)N3CCN(C)CC3)nc(N3CCC[C@H]3CC(=O)N[Dy])n2)cc1F | HSA | 0 |
231,859,578 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(CC2COC(=O)N2)cc1 | Nc1ncc[nH]c1=O | O=C1NC(Cc2ccc(Nc3nc(Nc4ncc(C(=O)N[Dy])s4)nc(Nc4ncc[nH]c4=O)n3)cc2)CO1 | BRD4 | 0 |
205,347,858 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc2n1CCOCC2 | COC(=O)c1cccc(N)n1 | COC(=O)c1cccc(Nc2nc(NCc3nnc4n3CCOCC4)nc(Nc3ccc([N+](=O)[O-])cc3C(=O)N[Dy])n2)n1 | BRD4 | 0 |
157,450,164 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC1 | Cl.Cl.NCc1nc2c(s1)CCC2 | O=C(N[Dy])c1cc(Cl)c(Br)cc1Nc1nc(NCc2nc3c(s2)CCC3)nc(NCC2CCCC2)n1 | BRD4 | 0 |
81,785,377 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1(F)CCN(CCN)C1.Cl.Cl | CC(F)(F)CN.Cl | CC(F)(F)CNc1nc(NCCN2CCC(C)(F)C2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | HSA | 0 |
122,473,163 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.N=C(N)CCCN | NCc1ccnc(-n2cncn2)c1 | N=C(CCCN)Nc1nc(NCc2ccnc(-n3cncn3)c2)nc(N[C@H](Cc2ccc(Cl)cc2)C(=O)N[Dy])n1 | sEH | 0 |
53,811,307 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Cc1cnc(N)cn1 | Nc1cc(=O)[nH]c(=S)[nH]1 | Cc1cnc(Nc2nc(Nc3cc(=O)[nH]c(=S)[nH]3)nc(Nc3c(C(=O)N[Dy])ccc(C)c3C)n2)cn1 | HSA | 0 |
149,733,017 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nc2c(s1)COCC2 | Cl.Cl.NCc1cncc(F)c1 | O=C(N[Dy])c1cc(F)c(Nc2nc(NCCc3nc4c(s3)COCC4)nc(NCc3cncc(F)c3)n2)c(F)c1 | sEH | 0 |
16,186,139 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | Nc1ccc(O)cn1 | NCc1cccnc1 | CC(C)(C)OC(=O)N1C[C@@H](Nc2nc(NCc3cccnc3)nc(Nc3ccc(O)cn3)n2)[C@H](C(=O)N[Dy])C1 | sEH | 0 |
90,348,686 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cc1Cl | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(Nc2cnc(Cl)cc2Cl)nc(N[C@@H](CCC2CCCCC2)C(=O)N[Dy])n1 | sEH | 0 |
221,840,295 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1noc(C2CCOCC2)n1 | Cl.NCCc1ccno1 | O=C(N[Dy])c1ccncc1Nc1nc(NCCc2ccno2)nc(NCc2noc(C3CCOCC3)n2)n1 | BRD4 | 0 |
186,446,919 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | CN1C(=O)Cc2cc(CN)ccc21.Cl | Cc1cc(CN)c(C)s1 | Cc1cc(CNc2nc(NCc3ccc4c(c3)CC(=O)N4C)nc(Nc3ccc(C(=O)N[Dy])c([N+](=O)[O-])c3)n2)c(C)s1 | BRD4 | 0 |
102,969,172 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(CC(N)=O)CO1 | COc1ccnc(N)c1 | COc1ccnc(Nc2nc(NCC3CC(CC(N)=O)CO3)nc(N[C@@H](Cc3ccccc3F)C(=O)N[Dy])n2)c1 | HSA | 0 |
62,513,145 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Cc1cccnc1NC(=O)CCN.Cl.Cl | Nc1ccc([N+](=O)[O-])c(F)c1 | Cc1cccnc1NC(=O)CCNc1nc(Nc2ccc([N+](=O)[O-])c(F)c2)nc(N[C@H](Cc2cn(C)c3ccccc23)C(=O)N[Dy])n1 | BRD4 | 0 |
56,373,677 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | NCc1cccc(C(F)(F)F)c1 | Cc1cc(N)nn1C | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCc3cccc(C(F)(F)F)c3)nc(Nc3cc(C)n(C)n3)n2)cc1 | sEH | 0 |
270,499,663 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1ccc(N)cc1F | COc1cccc(N)n1 | COc1cccc(Nc2nc(Nc3ccc(S(C)(=O)=O)c(F)c3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)n1 | HSA | 0 |
29,163,199 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1c(F)cccc1F | NCc1ccc(Oc2cccnc2)c(F)c1 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(NCc2ccc(Oc3cccnc3)c(F)c2)nc(Nc2c(F)cccc2F)n1 | HSA | 0 |
252,972,608 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC1(CN)CCOC1.Cl | Cl.NCCS(=O)(=O)C1CCOCC1 | COC1(CNc2nc(NCCS(=O)(=O)C3CCOCC3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccccc3Cl)n2)CCOC1 | sEH | 0 |
237,628,453 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | CCON(CC)C(=O)CN.Cl | NCC1CSCCN1Cc1ccccc1 | CCON(CC)C(=O)CNc1nc(NCC2CSCCN2Cc2ccccc2)nc(NCC2(CC(=O)N[Dy])CCCCC2)n1 | HSA | 0 |
4,970,026 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCNC(=O)c1ccc(Cl)cc1 | Nc1cc(Cl)c([N+](=O)[O-])cn1 | C#CC[C@H](Nc1nc(NCCNC(=O)c2ccc(Cl)cc2)nc(Nc2cc(Cl)c([N+](=O)[O-])cn2)n1)C(=O)N[Dy] | HSA | 0 |
19,877,857 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(N)cc1[N+](=O)[O-] | Cc1cc(Cl)ncc1N | CCC(C)C(Nc1nc(Nc2ccc(OC)c([N+](=O)[O-])c2)nc(Nc2cnc(Cl)cc2C)n1)C(=O)N[Dy] | HSA | 0 |
113,223,842 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccsc1.O=C(O)C(=O)O | CC(C)c1nc(N)sc1Br | CC(C)c1nc(Nc2nc(Nc3ccsc3)nc(N[C@H](C(=O)N[Dy])C3CCCC3)n2)sc1Br | sEH | 0 |
293,191,697 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCON(CC)C(=O)CN.Cl | C=CCOCCN | C=CCOCCNc1nc(NCC(=O)N(CC)OCC)nc(N2Cc3ccccc3C[C@@H]2C(=O)N[Dy])n1 | sEH | 0 |
109,954,781 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccncn1 | NCC(c1cccc(F)c1)N1CCOCC1 | O=C(N[Dy])[C@H](Cc1cscn1)Nc1nc(NCC(c2cccc(F)c2)N2CCOCC2)nc(Nc2ccncn2)n1 | sEH | 0 |
272,567,325 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1occc1N | Nc1ccc(Cl)nc1Cl | COC(=O)c1occc1Nc1nc(Nc2ccc(Cl)nc2Cl)nc(N[C@H](CC(=O)N[Dy])Cc2cccs2)n1 | BRD4 | 0 |
32,595,150 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Nc1cccnc1F | Cl.NCC(F)(F)CC1CC1 | COc1cc(Nc2nc(NCC(F)(F)CC3CC3)nc(Nc3cccnc3F)n2)c(C(=O)N[Dy])c(OC)c1 | BRD4 | 0 |
55,846,770 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COc1cccc(N)n1 | Cn1cc(C(F)F)c(CN)n1 | COc1cccc(Nc2nc(NCc3nn(C)cc3C(F)F)nc(NC(CC(=O)N[Dy])c3ccc(C)cc3)n2)n1 | BRD4 | 0 |
4,208,538 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(Br)c1 | COc1ccc2nnc(CN)n2n1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCc2nnc3ccc(OC)nn23)nc(Nc2ccc([N+](=O)[O-])c(Br)c2)n1 | BRD4 | 0 |
44,754,167 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC1CN(c2cc(CN)ccn2)CCO1 | Cl.NCc1noc2ccc(F)cc12 | CC1CN(c2cc(CNc3nc(NCc4noc5ccc(F)cc45)nc(N4CCC[C@@]4(C)C(=O)N[Dy])n3)ccn2)CCO1 | sEH | 0 |
258,796,640 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(NCCCCN3C(=O)c4ccccc4C3=O)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)[nH]n1 | sEH | 0 |
167,984,985 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COC(CN)C1CCCOC1 | N#Cc1cnc2c(C#N)cnn2c1N | COC(CNc1nc(Nc2cc(Cl)cc(C(=O)N[Dy])c2)nc(Nc2c(C#N)cnc3c(C#N)cnn23)n1)C1CCCOC1 | BRD4 | 0 |
43,350,412 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | Nc1cc(Cl)ncn1 | NCC1(CO)CCOC1 | CSc1ncc(Nc2nc(NCC3(CO)CCOC3)nc(Nc3cc(Cl)ncn3)n2)c(C(=O)N[Dy])n1 | HSA | 0 |
151,000,370 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | CNC(=O)C(O)CN.Cl | CNC(=O)C(O)CNc1nc(NCc2cnoc2C2CC2)nc(Nc2c(F)ccc(Br)c2C(=O)N[Dy])n1 | sEH | 0 |
184,231,615 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cncnc1N | CCC(CN)Oc1ccccc1C.Cl | CCOC(=O)c1cncnc1Nc1nc(NCC(CC)Oc2ccccc2C)nc(Nc2ccc(C(=O)N[Dy])c(Cl)c2)n1 | HSA | 0 |
94,478,363 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1CCC(=O)N1 | NCc1cccc(N2CCOCC2)c1 | O=C1CC[C@@H](CNc2nc(NCc3cccc(N4CCOCC4)c3)nc(N[C@@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)N1 | sEH | 0 |
86,655,359 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | CC1Cc2cc(CN)ccc2O1 | CC1Cc2cc(CNc3nc(NCCCCN4C(=O)c5ccccc5C4=O)nc(N[C@@H](C(=O)N[Dy])C4CCCCC4)n3)ccc2O1 | sEH | 0 |
147,026,112 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)cc(Cl)n1 | NCc1nc2c(s1)CCCC2 | O=C(N[Dy])c1cc(F)cc(Cl)c1Nc1nc(NCc2nc3c(s2)CCCC3)nc(Nc2nc(Cl)cc(Cl)n2)n1 | BRD4 | 0 |
68,572,939 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1cncc(Cl)n1 | Cl.NCCNC(N)=O | N#Cc1ccc(Nc2nc(NCCNC(N)=O)nc(Nc3cncc(Cl)n3)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
63,731,246 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NCC(=O)N1CCCO1 | Cl.Cl.NCCN1CCS(=O)CC1 | N#Cc1ccc(C[C@@H](CC(=O)N[Dy])Nc2nc(NCCN3CCS(=O)CC3)nc(NCC(=O)N3CCCO3)n2)cc1 | sEH | 0 |
179,977,041 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COC1(CN)CCC1 | COC(=O)c1cc(OC)c(OC)cc1N | COC(=O)c1cc(OC)c(OC)cc1Nc1nc(NCC2(OC)CCC2)nc(Nc2ccc(Br)c(C(=O)N[Dy])c2)n1 | BRD4 | 0 |
3,086,716 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(F)c(Cl)c1F | CCS(=O)CCN.Cl | C#CC[C@@](C)(Nc1nc(NCCS(=O)CC)nc(Nc2ccc(F)c(Cl)c2F)n1)C(=O)N[Dy] | HSA | 0 |
170,450,301 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc2n(n1)CCCO2 | NCC1CCC(F)(F)CC1 | O=C(N[Dy])c1nc(Cl)cc(Nc2nc(NCc3cc4n(n3)CCCO4)nc(NCC3CCC(F)(F)CC3)n2)c1Cl | BRD4 | 0 |
196,930,717 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccn1 | Nc1cccc(CN2CCCCC2)c1 | O=C(N[Dy])c1cc(C(F)(F)F)ccc1Nc1nc(NCc2ccccn2)nc(Nc2cccc(CN3CCCCC3)c2)n1 | HSA | 0 |
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