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 |
|---|---|---|---|---|---|---|
126,890,514 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2cnccc2s1 | Nc1ccc(Cl)nc1 | O=C(N[Dy])[C@@H](Cc1ccccc1Cl)Nc1nc(NCc2nc3cnccc3s2)nc(Nc2ccc(Cl)nc2)n1 | BRD4 | 0 |
64,844,703 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCC1CC2CC1C1CC21 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(NCC3CC4CC3C3CC43)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)c1 | BRD4 | 0 |
72,063,896 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | Nc1n[nH]c2c(F)c(F)ccc12 | CN1CCN(Cc2ccc(Nc3nc(Nc4n[nH]c5c(F)c(F)ccc45)nc(NC(CC4CCCCC4)C(=O)N[Dy])n3)cc2C(F)(F)F)CC1 | sEH | 0 |
54,458,147 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Nc1ncccc1F | Cl.NCCc1cc(Br)c(Br)s1 | Cc1ccc(C(=O)N[Dy])c(Nc2nc(NCCc3cc(Br)c(Br)s3)nc(Nc3ncccc3F)n2)c1C | sEH | 0 |
248,618,791 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COCC1(CN)CCCCC1 | Nc1nc(Cl)c2cn[nH]c2n1 | COCC1(CNc2nc(Nc3nc(Cl)c4cn[nH]c4n3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)CCCCC1 | HSA | 0 |
85,900,983 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cc1 | NCCNC(=O)c1cccnc1 | O=C(NCCNc1nc(Nc2ccc(N3CCOCC3)cc2)nc(N[C@@H](C(=O)N[Dy])C2CCCC2)n1)c1cccnc1 | BRD4 | 0 |
189,016,498 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cl.N#CC1(NC(=O)CN)CC1 | Cl.Nc1ccc(O)cc1Cl | N#CC1(NC(=O)CNc2nc(Nc3ccc(O)cc3Cl)nc(Nc3ccc(C(=O)N[Dy])cc3C(F)(F)F)n2)CC1 | HSA | 0 |
128,141,025 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cc(O)ccn1 | Cl.Cl.NCc1ccc2scnc2c1 | O=C(N[Dy])[C@@H](Cc1csc2ccccc12)Nc1nc(NCc2ccc3scnc3c2)nc(Nc2cc(O)ccn2)n1 | BRD4 | 0 |
59,566,838 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CCOC1 | CC(C)NC(=O)NCCN.Cl.Cl | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NCCNC(=O)NC(C)C)nc(NCC2(CO)CCOC2)n1 | sEH | 0 |
203,685,591 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)cc(Cl)n1 | Nc1cccnc1Cl | O=C(N[Dy])c1cc(I)ccc1Nc1nc(Nc2nc(Cl)cc(Cl)n2)nc(Nc2cccnc2Cl)n1 | BRD4 | 0 |
144,294,645 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Cn1nccc1[C@@H]1OCC[C@H]1CN | Cn1nccc1[C@@H]1OCC[C@H]1CNc1nc(NC[C@@H]2CCO[C@H]2c2cn[nH]c2)nc(Nc2c(Cl)c(Cl)nc(C(=O)N[Dy])c2Cl)n1 | BRD4 | 0 |
266,493,556 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2cc(F)ccc2o1 | NCc1cnc(N2CCOCC2)c(F)c1 | O=C(C[C@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCc2cnc(N3CCOCC3)c(F)c2)nc(NCc2nc3cc(F)ccc3o2)n1)N[Dy] | HSA | 0 |
62,287,098 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | COC(=O)c1ccc(N)cc1OC | Cc1nnc(N)o1 | COC(=O)c1ccc(Nc2nc(Nc3nnc(C)o3)nc(N[C@H](Cc3cn(C)c4ccccc34)C(=O)N[Dy])n2)cc1OC | BRD4 | 0 |
43,218,114 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | NCC1(C2CC2)CCCO1 | NCc1ccc(Oc2cccnc2)c(F)c1 | CSc1ncc(Nc2nc(NCc3ccc(Oc4cccnc4)c(F)c3)nc(NCC3(C4CC4)CCCO3)n2)c(C(=O)N[Dy])n1 | BRD4 | 0 |
239,948,621 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Nc1nc(F)cc(F)n1 | COc1ccc(Nc2nc(NCC(=O)N[Dy])nc(Nc3nc(F)cc(F)n3)n2)cc1OC | sEH | 0 |
156,744,301 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)C(O)CCC2 | NCc1cnc(N2CCOCC2)c(F)c1 | O=C(N[Dy])c1ccc(-n2cccn2)cc1Nc1nc(NCc2cnc(N3CCOCC3)c(F)c2)nc(Nc2ccc3c(c2)C(O)CCC3)n1 | HSA | 0 |
216,127,559 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | CC1(C)CCOC1CCN | Cc1ccccc1-n1nc(C)c(CNc2nc(NCCC3OCCC3(C)C)nc(Nc3ccccc3C(=O)c3ccccc3C(=O)N[Dy])n2)c1C | sEH | 0 |
145,623,426 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1ccccc1Br | CC1Cc2cc(CN)ccc2O1 | CC1Cc2cc(CNc3nc(NCC(O)COc4ccccc4Br)nc(Nc4c(Cl)cc(Cl)nc4C(=O)N[Dy])n3)ccc2O1 | BRD4 | 0 |
191,693,833 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | Nc1cc(F)cc(F)c1[N+](=O)[O-] | O=C(N[Dy])c1ccc(Nc2nc(Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)nc(Nc3cc(F)cc(F)c3[N+](=O)[O-])n2)c(F)c1 | HSA | 0 |
237,226,772 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | NCc1cccc(C(F)(F)F)c1 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | O=C(CC(Nc1nc(NCc2ccc(-c3nnn[nH]3)cc2)nc(NCc2cccc(C(F)(F)F)c2)n1)c1ccc(Br)cc1)N[Dy] | sEH | 0 |
246,158,708 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(F)cc2)cs1 | Nc1ccnc(Cl)n1 | O=C(C[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(Nc2ccnc(Cl)n2)nc(Nc2nc(-c3ccc(F)cc3)cs2)n1)N[Dy] | sEH | 0 |
162,809,947 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nccn1C(F)F | NCCS(=O)Cc1ccccc1 | O=C(O)c1cc(Nc2nc(NCCc3nccn3C(F)F)nc(NCCS(=O)Cc3ccccc3)n2)cc(C(=O)N[Dy])c1 | HSA | 0 |
62,201,699 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | CCN1CCN(Cc2ccc(N)nc2)CC1 | Nc1ccc(-c2cnco2)cc1 | CCN1CCN(Cc2ccc(Nc3nc(Nc4ccc(-c5cnco5)cc4)nc(N[C@H](Cc4cn(C)c5ccccc45)C(=O)N[Dy])n3)nc2)CC1 | sEH | 0 |
101,467,021 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CC2(CCC1CN)CC2.Cl.Cl | NCCc1nccc(C2CC2)n1 | CN1CC2(CCC1CNc1nc(NCCc3nccc(C4CC4)n3)nc(N[C@@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n1)CC2 | HSA | 0 |
46,078,555 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CSCc1nnc(CN)[nH]1.Cl | Nc1nc(Cl)c2cc[nH]c2n1 | CSCc1nnc(CNc2nc(Nc3nc(Cl)c4cc[nH]c4n3)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3C)n2)[nH]1 | HSA | 0 |
233,492,960 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | NCC1CCC(F)(F)CC1 | Cc1cc(C)c(Nc2nc(NCC3CCC(F)(F)CC3)nc(N3CCC(C(=O)N[Dy])C3)n2)c([N+](=O)[O-])c1 | sEH | 0 |
206,631,956 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | Cc1cc(Cl)ncc1N | Cc1cc(Cl)ncc1Nc1nc(Nc2cnc(C#N)c(C(F)(F)F)c2)nc(Nc2ccc3cc(C(=O)N[Dy])ccc3c2)n1 | sEH | 0 |
50,687,811 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | Cc1cc(N)n(C(C)C)n1 | Cc1cc(Nc2nc(NCC3CCN(c4ccc(Br)cc4)C3)nc(Nc3ccc(C(=O)N[Dy])cc3C)n2)n(C(C)C)n1 | BRD4 | 0 |
54,944,161 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCNC(=O)C1 | NCc1cnns1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCc2cnns2)nc(NCC2CCNC(=O)C2)n1 | HSA | 0 |
16,360,018 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(=O)Nc1cccc(N)n1 | CC(C)(C)c1ccc(O)c(N)c1 | CC(=O)Nc1cccc(Nc2nc(Nc3cc(C(C)(C)C)ccc3O)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)n1 | HSA | 0 |
133,951,750 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)cc(Cl)n1 | N#Cc1cncnc1N | N#Cc1cncnc1Nc1nc(Nc2nc(Cl)cc(Cl)n2)nc(Nc2c(Br)cc(C(=O)N[Dy])cc2Br)n1 | HSA | 0 |
95,744,715 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)oc1ccccc12 | Cn1nccc1[C@@H]1OCC[C@H]1CN | Cn1nccc1[C@@H]1OCC[C@H]1CNc1nc(Nc2ccc3c(c2)oc2ccccc23)nc(N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | BRD4 | 0 |
51,756,684 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.NCC1(F)CCCCC1 | NCc1cccc(C(F)(F)F)c1 | Cc1cc(C)c(Nc2nc(NCc3cccc(C(F)(F)F)c3)nc(NCC3(F)CCCCC3)n2)c(C(=O)N[Dy])c1 | BRD4 | 0 |
1,309,669 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC1(OC)CC(CN)C1 | NCc1cccnc1OC(F)F | C#CC[C@@H](Nc1nc(NCc2cccnc2OC(F)F)nc(NCC2CC(OC)(OC)C2)n1)C(=O)N[Dy] | HSA | 0 |
16,075,619 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | NCc1ccccn1 | Nc1ccc([N+](=O)[O-])cn1 | CC(C)(C)OC(=O)N1C[C@@H](Nc2nc(NCc3ccccn3)nc(Nc3ccc([N+](=O)[O-])cn3)n2)[C@H](C(=O)N[Dy])C1 | sEH | 0 |
129,861,569 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC1CCC(CCN)CC1 | Cl.Cl.NCc1cc(=O)nc[nH]1 | COC1CCC(CCNc2nc(NCc3cc(=O)nc[nH]3)nc(N[C@H]3CCC[C@@H]3C(=O)N[Dy])n2)CC1 | sEH | 0 |
186,825,683 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc2n1CCOCC2 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(NCc2nnc3n2CCOCC3)nc(Nc2ccc(C(=O)N[Dy])c([N+](=O)[O-])c2)n1 | sEH | 0 |
172,217,237 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1=CCN(CCN)CC1.Cl.Cl | Cc1nnsc1CN | CC1=CCN(CCNc2nc(NCc3snnc3C)nc(Nc3cc(F)c(Br)cc3C(=O)N[Dy])n2)CC1 | sEH | 0 |
34,483,973 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | N#Cc1cccc(N)n1 | Cc1cc(Cl)nc(Cl)c1N | COc1ccc(C(=O)N[Dy])c(Nc2nc(Nc3cccc(C#N)n3)nc(Nc3c(C)cc(Cl)nc3Cl)n2)c1 | sEH | 0 |
84,863,874 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(CN2CCCCC2)c1 | Nc1cncc(F)c1 | O=C(N[Dy])c1cccc(CNc2nc(Nc3cncc(F)c3)nc(Nc3cccc(CN4CCCCC4)c3)n2)c1 | BRD4 | 0 |
183,370,212 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(=O)oc2cc(N)ccc12 | C=C(C)C(=O)NCCN.Cl | C=C(C)C(=O)NCCNc1nc(Nc2ccc(C(=O)N[Dy])c(C(F)(F)F)c2)nc(Nc2ccc3c(C)cc(=O)oc3c2)n1 | BRD4 | 0 |
113,854,747 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(OCCO)CCS(=O)(=O)C1 | Nc1ccnc(Cl)c1 | O=C(N[Dy])[C@@H](Nc1nc(NCC2(OCCO)CCS(=O)(=O)C2)nc(Nc2ccnc(Cl)c2)n1)C1CCCCC1 | HSA | 0 |
209,058,891 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cn[nH]c2c1 | CC1(CN)CCC2(CC1)OCCO2 | CC1(CNc2nc(Nc3ccc4cn[nH]c4c3)nc(Nc3cccc(Br)c3C(=O)N[Dy])n2)CCC2(CC1)OCCO2 | BRD4 | 0 |
264,725,391 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Br | Nc1ccc2c(c1)CC(=O)N2 | O=C(C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc(Nc2ccc3c(c2)CC(=O)N3)nc(Nc2nccnc2Br)n1)N[Dy] | BRD4 | 0 |
27,958,770 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | NC1=NC(=O)CS1 | NCCc1ccncc1F | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCCc3ccncc3F)nc(NC3=NC(=O)CS3)n2)c1 | BRD4 | 0 |
197,672,878 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCN1CCS(=O)CC1 | Cl.NCc1cc2ccccc2[nH]c1=O | O=C(N[Dy])c1cc(Nc2nc(NCCN3CCS(=O)CC3)nc(NCc3cc4ccccc4[nH]c3=O)n2)ccc1Cl | HSA | 0 |
240,780,871 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | C=C1CCC(CN)CC1.Cl | COC(=O)c1cnccc1N | C=C1CCC(CNc2nc(Nc3ccncc3C(=O)OC)nc(N3CCC[C@@H]3COCC(=O)N[Dy])n2)CC1 | HSA | 0 |
157,025,299 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(CCN)C1CCOCC1 | Cc1cc(Cl)nc(Cl)c1N | Cc1cc(Cl)nc(Cl)c1Nc1nc(NCCN(C)C2CCOCC2)nc(Nc2cc(Br)c(Cl)cc2C(=O)N[Dy])n1 | HSA | 0 |
168,138,988 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | Cl.Cl.NCCC(=O)Nc1ccncc1 | Cc1cc(Nc2nc(NCCC(=O)Nc3ccncc3)nc(Nc3cc(Cl)cc(C(=O)N[Dy])c3)n2)ccc1Cl | HSA | 0 |
116,744,266 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | CCn1cc(N)c(C)n1 | CCn1cc(Nc2nc(Nc3ccc(F)c(C(=O)OC)c3)nc(N[C@H](CCC3CCCCC3)C(=O)N[Dy])n2)c(C)n1 | HSA | 0 |
86,903,425 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1c2ccccc2nc2ccccc12 | Nc1c(F)cccc1F | O=C(N[Dy])[C@H](Nc1nc(Nc2c(F)cccc2F)nc(Nc2c3ccccc3nc3ccccc23)n1)C1CCCCC1 | HSA | 0 |
52,730,764 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1[N+](=O)[O-] | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(Nc3ccc([N+](=O)[O-])c(C)n3)nc(Nc3c(C)cc(Cl)cc3C(=O)N[Dy])n2)s1 | HSA | 0 |
138,883,863 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc2n1CCOCC2 | COc1cccc(N)n1 | COc1cccc(Nc2nc(NCc3nnc4n3CCOCC4)nc(Nc3c(C(=O)N[Dy])ccc4ccccc34)n2)n1 | BRD4 | 0 |
215,734,372 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=CCOCCCN | Cl.Cl.NCC#Cc1cccnc1 | C=CCOCCCNc1nc(NCC#Cc2cccnc2)nc(Nc2ccccc2C(=O)c2ccccc2C(=O)N[Dy])n1 | HSA | 0 |
267,244,308 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)o1.Cl | Cn1cc(-c2ccccc2CN)cn1 | CSc1ccc(CNc2nc(NCc3ccccc3-c3cnn(C)c3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)o1 | BRD4 | 0 |
67,662,966 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CCOC(=O)c1ncccc1N | CN1CCN(c2ccc(N)cc2F)CC1 | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc(Nc2ccc(C#N)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
230,013,286 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(C)C(=O)C1CCC(CN)O1.Cl | Cn1cc(C(F)F)c(CN)n1 | CN(C)C(=O)C1CCC(CNc2nc(NCc3nn(C)cc3C(F)F)nc(Nc3ncc(Br)nc3C(=O)N[Dy])n2)O1 | HSA | 0 |
278,857,552 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1nc(Cl)ccc1Cl | Cl.NCC1CCCC1 | O=C(Cc1ccc(Nc2nc(NCC3CCCC3)nc(Nc3nc(Cl)ccc3Cl)n2)cc1)N[Dy] | HSA | 0 |
251,299,711 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | O=C1CSC(Nc2nc(NCCc3nnc4c(=O)[nH]ccn34)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)=N1 | HSA | 0 |
162,531,391 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1scnc1N | Nc1cncc(F)c1 | COC(=O)c1scnc1Nc1nc(Nc2cncc(F)c2)nc(Nc2cc(C(=O)O)cc(C(=O)N[Dy])c2)n1 | HSA | 0 |
114,671,443 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1OCCCCN | COC1(C(F)(F)CN)CCOCC1.Cl | COc1ccccc1OCCCCNc1nc(NCC(F)(F)C2(OC)CCOCC2)nc(N[C@H](C(=O)N[Dy])c2ccsc2)n1 | HSA | 0 |
45,965,636 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(CN)C1CCOC1 | Cc1cscc1CN | COC(CNc1nc(NCc2cscc2C)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2C)n1)C1CCOC1 | sEH | 0 |
254,057,721 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(CN)CC(N)=O.Cl | Nc1nc(Cl)c2cc[nH]c2n1 | COC(CNc1nc(Nc2nc(Cl)c3cc[nH]c3n2)nc(N[C@@H](CC(=O)N[Dy])Cc2cccs2)n1)CC(N)=O | BRD4 | 0 |
95,738,437 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCc2nnc3ncccn23)nc(Nc2ccc3c(c2)CNCC3)n1 | HSA | 0 |
24,591,641 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | COc1cc2nc(Cl)nc(N)c2cc1OC | CCc1cccc(Nc2nc(NCCc3c[nH]c4cc(Cl)ccc34)nc(Nc3nc(Cl)nc4cc(OC)c(OC)cc34)n2)c1C(=O)N[Dy] | sEH | 0 |
243,765,123 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | COC(=O)c1cc(N)cs1 | COC(=O)c1cc(Nc2nc(NCc3ccccc3CS(=O)(=O)N3CCOCC3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)cs1 | BRD4 | 0 |
2,524,559 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | NCC(c1cccs1)N1CCOCC1 | C#CC[C@@](C)(Nc1nc(NCc2c(C)cc(C)[nH]c2=O)nc(NCC(c2cccs2)N2CCOCC2)n1)C(=O)N[Dy] | sEH | 0 |
100,775,434 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C(N)=O | Nc1ncnc2c1ncn2C1CCCCO1 | NC(=O)C(F)(F)CNc1nc(Nc2ncnc3c2ncn3C2CCCCO2)nc(N[C@@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | HSA | 0 |
239,360,126 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | NCCC1OCCc2ccccc21 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | O=C(CC1(Nc2nc(NCCC3OCCc4ccccc43)nc(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)n2)CCCCC1)N[Dy] | sEH | 0 |
70,586,908 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1cc(Cl)cnc1Cl | COC(=O)c1cc(N)ccc1Cl | COC(=O)c1cc(Nc2nc(Nc3cc(Cl)cnc3Cl)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(C#N)c3)n2)ccc1Cl | HSA | 0 |
257,734,369 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Cl.NCCOc1ccc(F)c(F)c1 | Cn1ccc(N)n1 | Cn1ccc(Nc2nc(NCCOc3ccc(F)c(F)c3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)n1 | HSA | 0 |
65,213,673 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1ccc(O)cn1 | Cl.Cl.NCC=Cc1cccnc1 | N#Cc1ccc(C[C@@H](Nc2nc(NCC=Cc3cccnc3)nc(Nc3ccc(O)cn3)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
202,520,356 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)oc1ccccc12 | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | O=C(N[Dy])c1cc(F)ccc1Nc1nc(Nc2ccc3c(c2)oc2ccccc23)nc(Nc2cccc3c(=O)cc(-c4nn[nH]n4)oc23)n1 | HSA | 0 |
172,891,347 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC2CC2C1 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | O=C(N[Dy])c1cc(Br)c(F)cc1Nc1nc(NCc2ccc(-c3nnn[nH]3)cc2)nc(NCC2CCC3CC3C2)n1 | BRD4 | 0 |
209,724,462 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NC1CCC1 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | O=C(CNc1nc(Nc2cccc(C(=O)N[Dy])c2)nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NC1CCC1 | BRD4 | 0 |
150,108,549 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccc1F | CC(C)(C)c1cc(N)n[nH]1 | CC(C)(C)c1cc(Nc2nc(Nc3cc(Cl)ccc3F)nc(Nc3c(F)cc(C(=O)N[Dy])cc3F)n2)n[nH]1 | BRD4 | 0 |
43,807,830 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1c(F)cc(N)cc1F | Cc1cnc(CN)s1 | COc1c(F)cc(Nc2nc(NCc3ncc(C)s3)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc3ccccc3)n2)cc1F | BRD4 | 0 |
67,524,040 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1ncc([N+](=O)[O-])s1 | Nc1cc(F)cc(F)c1 | N#Cc1ccc(C[C@H](Nc2nc(Nc3cc(F)cc(F)c3)nc(Nc3ncc([N+](=O)[O-])s3)n2)C(=O)N[Dy])cc1 | HSA | 0 |
113,945,919 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | Cl.Cl.NCc1ncc[nH]1 | O=C(N[Dy])[C@@H](Nc1nc(NCc2ccc(CN3C(=O)CNC3=O)cc2)nc(NCc2ncc[nH]2)n1)C1CCCCC1 | BRD4 | 0 |
49,907,046 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2cnco2)cc1 | Cc1ccc(Cl)c(N)c1 | Cc1ccc(Cl)c(Nc2nc(Nc3ccc(-c4cnco4)cc3)nc(Nc3c(C)cc(Br)cc3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
214,953,264 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | COc1ccccc1OCCCCN | COc1ccccc1OCCCCNc1nc(NCc2ccc(SC)c(C#N)c2)nc(Nc2cccc([N+](=O)[O-])c2C(=O)N[Dy])n1 | BRD4 | 0 |
3,987,559 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cncnc1N | Cc1cc([N+](=O)[O-])c(N)cc1Cl | C#CC[C@H](CC(=O)N[Dy])Nc1nc(Nc2cc(Cl)c(C)cc2[N+](=O)[O-])nc(Nc2ncncc2C#N)n1 | HSA | 0 |
277,330,709 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | CN(C)c1cccnc1CN | CN(C)c1cccnc1CNc1nc(NCCN2C(=O)c3ccccc3S2(=O)=O)nc(N2Cc3ccccc3C[C@@H]2CC(=O)N[Dy])n1 | sEH | 0 |
279,354,821 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(C)c(CN)c1Br.Cl | NCCN1CC[C@@H](O)C1 | Cc1sc(C)c(CNc2nc(NCCN3CC[C@@H](O)C3)nc(N3CCCC[C@H]3C(=O)N[Dy])n2)c1Br | sEH | 0 |
33,078,790 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Cc1ccc(N)nn1 | NCCc1nccc(C2CC2)n1 | COc1cc(Nc2nc(NCCc3nccc(C4CC4)n3)nc(Nc3ccc(C)nn3)n2)c(C(=O)N[Dy])cc1OC | HSA | 0 |
194,852,563 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCCC2=O)cc1 | NCC(c1cccs1)N1CCOCC1 | O=C(N[Dy])c1ccc(Nc2nc(NCC(c3cccs3)N3CCOCC3)nc(Nc3ccc(N4CCCC4=O)cc3)n2)nc1 | HSA | 0 |
110,622,115 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | Cl.NCC1CCOCC12CCCC2 | O=C(N[Dy])[C@H]1CC[C@@H](Nc2nc(NCCC3CN(c4ncnc5[nH]ncc45)c4ccccc43)nc(NCC3CCOCC34CCCC4)n2)C1 | HSA | 0 |
235,863,972 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.N#Cc1ccc(CN)nc1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(NCc3ccc(C#N)cn3)nc(N3Cc4ccccc4C3C(=O)N[Dy])n2)sc1Br | BRD4 | 0 |
195,208,844 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnc(N)cn1 | CC(CN)N1CCC1 | COC(=O)c1cnc(Nc2nc(NCC(C)N3CCC3)nc(Nc3ccc(C(=O)N[Dy])nc3)n2)cn1 | sEH | 0 |
255,950,600 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1cn[nH]c1 | Nc1nc[nH]n1 | O=C(C[C@@H](Nc1nc(Nc2cn[nH]c2)nc(Nc2nc[nH]n2)n1)c1ccc(Br)cc1)N[Dy] | sEH | 0 |
71,060,430 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | COc1cc(CN)c2ccccc2n1 | CC(=O)c1ccc(N)c(F)c1 | COc1cc(CNc2nc(Nc3ccc(C(C)=O)cc3F)nc(N[C@@H](CCC(=O)OC3CCCCC3)C(=O)N[Dy])n2)c2ccccc2n1 | BRD4 | 0 |
181,370,050 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncc[nH]1 | CC(CCN)S(C)=O | CC(CCNc1nc(NCc2ncc[nH]2)nc(Nc2ccc(Br)cc2C(=O)N[Dy])n1)S(C)=O | HSA | 0 |
286,010,980 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC1 | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | Cc1cc(CNc2nc(NCC3CCCC3)nc(N3Cc4ccccc4C[C@H]3C(=O)N[Dy])n2)ccc1Oc1ccc(Cl)cc1Cl | HSA | 0 |
250,852,971 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc([N+](=O)[O-])c(N)n1 | Cc1cccc(CCCN)n1 | COc1ccc([N+](=O)[O-])c(Nc2nc(NCCCc3cccc(C)n3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)n1 | BRD4 | 0 |
170,435,194 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nc2c(s1)COCC2 | CC(=O)SCCN.Cl | CC(=O)SCCNc1nc(NCCc2nc3c(s2)COCC3)nc(Nc2cc(Cl)nc(C(=O)N[Dy])c2Cl)n1 | HSA | 0 |
286,511,470 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nccc2cccnc12 | Nc1ncc[nH]c1=O | O=C(N[Dy])[C@@H]1Cc2ccccc2CN1c1nc(Nc2ncc[nH]c2=O)nc(Nc2nccc3cccnc23)n1 | HSA | 0 |
38,516,003 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc([N+](=O)[O-])c(N)cc1Cl | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(Nc2cc(Cl)c(C)cc2[N+](=O)[O-])nc(Nc2c(OC)cccc2C(=O)N[Dy])n1 | sEH | 0 |
110,565,057 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | Nc1cc[nH]n1 | Cn1nnc(CNc2nc(Nc3cc[nH]n3)nc(N[C@@H]3CC[C@H](C(=O)N[Dy])C3)n2)c1C(F)F | BRD4 | 0 |
97,022,816 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(O)(CN)CN1CCOCC1 | Cc1ccc(Cl)c(N)c1 | Cc1ccc(Cl)c(Nc2nc(NCC(C)(O)CN3CCOCC3)nc(N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)c1 | sEH | 0 |
79,269,482 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1 | Nc1cc(C(F)(F)F)cnc1Cl | O=C(N[Dy])C1(Nc2nc(NCc3cccnc3)nc(Nc3cc(C(F)(F)F)cnc3Cl)n2)CCCCC1 | sEH | 0 |
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