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 |
|---|---|---|---|---|---|---|
73,161,092 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)COCCN.Cl | Cc1cc(CN)cc(Cl)n1.Cl.Cl | CNC(=O)COCCNc1nc(NCc2cc(C)nc(Cl)c2)nc(NC(CCc2ccccc2)C(=O)N[Dy])n1 | sEH | 0 |
261,614,562 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CN1C(=O)Cc2cc(CN)ccc21.Cl | Cc1ccc(Cl)c(N)c1 | Cc1ccc(Cl)c(Nc2nc(NCc3ccc4c(c3)CC(=O)N4C)nc(N3CCC[C@H]3CC(=O)N[Dy])n2)c1 | BRD4 | 0 |
126,394,485 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CC(=O)SCCNc1nc(Nc2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)nc(N[C@H](Cc2ccccc2Cl)C(=O)N[Dy])n1 | BRD4 | 0 |
6,140,772 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cn1cncc1C(CN)N1CCCC1 | Nc1nc2c(s1)COCC2 | C=CCC(CC=C)(Nc1nc(NCC(c2cncn2C)N2CCCC2)nc(Nc2nc3c(s2)COCC3)n1)C(=O)N[Dy] | BRD4 | 0 |
242,726,523 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | Cn1nccc1CN1C[C@@H](F)C[C@H]1CNc1nc(Nc2nc(-c3cccc(OCC(=O)N[Dy])c3)cs2)nc(Nc2cc(F)c(F)cc2[N+](=O)[O-])n1 | BRD4 | 0 |
119,212,970 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCNC(=O)C1 | C=C(C)C(=O)NCCN.Cl | C=C(C)C(=O)NCCNc1nc(NCC2CCNC(=O)C2)nc(N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[Dy])n1 | sEH | 0 |
10,432,511 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCc1cc(Br)c(Br)s1 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | C=CC[C@H](Nc1nc(NCCc2cc(Br)c(Br)s2)nc(Nc2n[nH]c3ccc([N+](=O)[O-])cc23)n1)C(=O)N[Dy] | sEH | 0 |
182,213,585 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cn1 | Cl.Cn1cc(CN)c(=O)[nH]c1=O | COc1ccc(Nc2nc(NCc3cn(C)c(=O)[nH]c3=O)nc(Nc3ccc(C(=O)N[Dy])c(C(=O)O)c3)n2)cn1 | sEH | 0 |
203,295,970 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | N#Cc1ccc2nc(N)sc2c1 | N#Cc1ccc2nc(Nc3nc(NCc4ccnc(C(N)=O)c4)nc(Nc4ccc(I)cc4C(=O)N[Dy])n3)sc2c1 | HSA | 0 |
65,366,071 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1noc2ccc(F)cc12 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(Nc3noc4ccc(F)cc34)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)cc1 | HSA | 0 |
175,885,306 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nc2c(s1)COCC2 | Nc1cc(F)cc(F)c1 | O=C(N[Dy])c1ccc(F)cc1Nc1nc(NCCc2nc3c(s2)COCC3)nc(Nc2cc(F)cc(F)c2)n1 | HSA | 0 |
122,863,579 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(C(F)(F)F)cnc1Cl | NCC(c1cccs1)N1CCOCC1 | O=C(N[Dy])[C@@H](Cc1ccc(Cl)cc1)Nc1nc(NCC(c2cccs2)N2CCOCC2)nc(Nc2cc(C(F)(F)F)cnc2Cl)n1 | HSA | 0 |
178,676,384 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#Cc1ccc(N)cc1 | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | C#Cc1ccc(Nc2nc(NCc3cn([C@@H]4COC[C@H]4OC)nn3)nc(Nc3cc4ccccc4cc3C(=O)N[Dy])n2)cc1 | sEH | 0 |
74,433,649 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | Cl.NCC(=O)NC1CCC1 | Cc1cc(C)nc(Nc2nc(NCC(=O)NC3CCC3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)n1 | HSA | 0 |
86,471,470 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | Cl.NCCc1ccno1 | Cc1ccccc1-n1nc(C)c(CNc2nc(NCCc3ccno3)nc(N[C@@H](C(=O)N[Dy])C3CCCCC3)n2)c1C | HSA | 0 |
56,052,702 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Nc1ccc2c(c1)COC2=O | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NC[C@@H]3CCO[C@H]3c3cn[nH]c3)nc(Nc3ccc4c(c3)COC4=O)n2)cc1 | BRD4 | 0 |
118,864,043 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOCCCN | Nc1ccc(N2CCCC2=O)cc1 | CCOCCCNc1nc(Nc2ccc(N3CCCC3=O)cc2)nc(N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[Dy])n1 | sEH | 0 |
282,207,150 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | Nc1ccc2c(c1)CNC2=O | CC(C)(C)OC(=O)n1ncc2cc(Nc3nc(Nc4ccc5c(c4)CNC5=O)nc(N4CSC[C@H]4C(=O)N[Dy])n3)ccc21 | BRD4 | 0 |
107,935,747 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1CCCC(CN)O1 | Cl.Cn1cc(CN)c(=O)[nH]c1=O | CC1CCCC(CNc2nc(NCc3cn(C)c(=O)[nH]c3=O)nc(N[C@@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)O1 | HSA | 0 |
242,906,861 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | NCC1(CO)CC=CC1 | O=C(COc1cccc(-c2csc(Nc3nc(NCC4(CO)CC=CC4)nc(Nc4nc(NCc5ccc(F)cc5)ccc4[N+](=O)[O-])n3)n2)c1)N[Dy] | sEH | 0 |
155,825,902 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | CC(C)(C)OC(=O)n1ncc2cc(Nc3nc(Nc4cc(-n5cccn5)ccc4C(=O)N[Dy])nc(Nc4cccc5c(=O)[nH][nH]c(=O)c45)n3)ccc21 | HSA | 0 |
48,986,858 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ncc(-c2ccccc2)s1 | Nc1cc(F)ccn1 | Cc1cc(Br)c(Nc2nc(Nc3cc(F)ccn3)nc(Nc3ncc(-c4ccccc4)s3)n2)c(C(=O)N[Dy])c1 | sEH | 0 |
8,346,300 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | N#Cc1ncc(N)cc1C(F)(F)F | Cl.NCCC1CC2(CCC2)CO1 | C=CCC[C@@H](Nc1nc(NCCC2CC3(CCC3)CO2)nc(Nc2cnc(C#N)c(C(F)(F)F)c2)n1)C(=O)N[Dy] | BRD4 | 0 |
98,275,484 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COCc1ccccc1CN | C#CCOc1ccc(CN)cc1.Cl | C#CCOc1ccc(CNc2nc(NCc3ccccc3COC)nc(N[C@@H](Cc3ccc(F)cc3)C(=O)N[Dy])n2)cc1 | sEH | 0 |
126,348,079 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])s1 | NC/C=C/Br | O=C(N[Dy])[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NC/C=C/Br)nc(Nc2ncc([N+](=O)[O-])s2)n1 | HSA | 0 |
110,778,534 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | NCC12CC=CC(C1)OC2 | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(NCC23CC=CC(C2)OC3)nc(N[C@@H]2CC[C@H](C(=O)N[Dy])C2)n1 | BRD4 | 0 |
275,164,398 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Cl.NCCOCC(F)F | Cl.Cl.NCCCN1CCNC(=O)C1 | O=C(C[C@H](Nc1nc(NCCCN2CCNC(=O)C2)nc(NCCOCC(F)F)n1)c1cccc(Cl)c1Cl)N[Dy] | BRD4 | 0 |
62,782,331 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Cl.Nc1ncns1 | COc1cc(C#N)c(F)cc1N | COc1cc(C#N)c(F)cc1Nc1nc(Nc2ncns2)nc(N[C@H](Cc2cn(C)c3ccccc23)C(=O)N[Dy])n1 | sEH | 0 |
75,641,554 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | CCn1cc2cc(N)ccc2n1 | CCn1cc2cc(Nc3nc(NCC4CCN(CC(F)F)CC4)nc(NC4(C(=O)N[Dy])CC4)n3)ccc2n1 | HSA | 0 |
12,080,444 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCN(CCCN)S(C)(=O)=O | Cl.NCCC1CC2(CCC2)CO1 | CCN(CCCNc1nc(NCCC2CC3(CCC3)CO2)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n1)S(C)(=O)=O | sEH | 0 |
292,009,609 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | CCOc1cc2c(cc1CN)OC(C)C2.Cl | CCOc1cc2c(cc1CNc1nc(Nc3ccccc3N3CCN(C(=O)OC(C)(C)C)CC3)nc(N3C[C@@H](O)C[C@@H]3C(=O)N[Dy])n1)OC(C)C2 | HSA | 0 |
206,326,201 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(Cl)c1N | COc1cc(F)ccc1N | COc1cc(F)ccc1Nc1nc(Nc2ccc3cc(C(=O)N[Dy])ccc3c2)nc(Nc2c(C)ccnc2Cl)n1 | HSA | 0 |
272,643,222 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc([N+](=O)[O-])c(N)n1 | CCn1nccc1CN | CCn1nccc1CNc1nc(Nc2nc(OC)ccc2[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])Cc2cccs2)n1 | BRD4 | 0 |
77,804,613 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1nncn1CCCN.Cl | NCc1ccc(NC(=O)c2ccco2)cc1 | Cc1nncn1CCCNc1nc(NCc2ccc(NC(=O)c3ccco3)cc2)nc(NC2(C(=O)N[Dy])CCCC2)n1 | BRD4 | 0 |
165,727,008 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | CCS(=O)(=O)N1CC(CN)C1.Cl | NCc1cnc(N2CCOCC2)c(F)c1 | CCS(=O)(=O)N1CC(CNc2nc(NCc3cnc(N4CCOCC4)c(F)c3)nc(Nc3cc(C(=O)N[Dy])ccc3C(F)(F)F)n2)C1 | BRD4 | 0 |
69,669,088 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1nc(-c2ccc(F)cc2)cs1 | Cl.NCCNC(=O)c1ccn[nH]1 | N#Cc1ccc([C@H](CC(=O)N[Dy])Nc2nc(NCCNC(=O)c3ccn[nH]3)nc(Nc3nc(-c4ccc(F)cc4)cs3)n2)cc1 | HSA | 0 |
169,817,588 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)C(=O)CCC2 | Cl.Cl.NCc1ccncc1C(F)(F)F | O=C1CCCc2ccc(Nc3nc(NCc4ccncc4C(F)(F)F)nc(Nc4cc(Cl)ccc4C(=O)N[Dy])n3)cc21 | sEH | 0 |
8,727,202 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | C=C1CCC(CN)CC1.Cl | N#Cc1cncnc1N | C=CC[C@@H](Nc1nc(NCC2CCC(=C)CC2)nc(Nc2ncncc2C#N)n1)C(=O)N[Dy] | HSA | 0 |
279,364,680 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC(=O)Nc1nccs1 | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(NCC(=O)Nc4nccs4)nc(N4CCCC[C@H]4C(=O)N[Dy])n3)n2n1 | BRD4 | 0 |
130,061,854 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(CCN)s1.Cl.Cl | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1c[nH]c(C(=O)OC)c1Nc1nc(NCCc2ncc(C)s2)nc(N[C@H]2CCC[C@@H]2C(=O)N[Dy])n1 | HSA | 0 |
277,777,890 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)cc1Cl | Cl.NCC1Cc2ccccc2NC1=O | O=C(C[C@H]1Cc2ccccc2CN1c1nc(NCC2Cc3ccccc3NC2=O)nc(Nc2ncc(Cl)cc2Cl)n1)N[Dy] | BRD4 | 0 |
222,897,378 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | COc1cccc(-c2cc(N)on2)c1 | COc1cccc(-c2cc(Nc3nc(NCc4ccc(-c5c[nH]c(=O)[nH]c5=O)cc4)nc(Nc4nc(-c5ccc(C(=O)N[Dy])cc5)cs4)n3)on2)c1 | BRD4 | 0 |
51,721,451 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cl.NCc1nc2cnccc2s1 | NCCN1CC[C@@H](O)C1 | Cc1cc(C)c(Nc2nc(NCCN3CC[C@@H](O)C3)nc(NCc3nc4cnccc4s3)n2)c(C(=O)N[Dy])c1 | sEH | 0 |
168,593,270 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc2c1OCO2 | Nc1cccc(F)n1 | O=C(N[Dy])c1cc(Cl)cc(Nc2nc(NCc3cccc4c3OCO4)nc(Nc3cccc(F)n3)n2)c1 | sEH | 0 |
186,509,208 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | COC(CN)C1CCCOC1 | NCc1ccc(C(=O)N2CCCC2)cc1 | COC(CNc1nc(NCc2ccc(C(=O)N3CCCC3)cc2)nc(Nc2ccc(C(=O)N[Dy])c([N+](=O)[O-])c2)n1)C1CCCOC1 | BRD4 | 0 |
143,212,606 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2c(C(=O)N[Dy])sc3ncccc23)n1 | HSA | 0 |
174,126,329 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)nc1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | O=C(N[Dy])c1cc(F)c(F)cc1Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2ccc(Cl)nc2)n1 | sEH | 0 |
258,950,393 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | NCC12CC=CC(C1)OC2 | NCc1nc(-c2ccsc2)no1 | O=C(C[C@@H](Nc1nc(NCc2nc(-c3ccsc3)no2)nc(NCC23CC=CC(C2)OC3)n1)c1cccc(Cl)c1)N[Dy] | sEH | 0 |
67,110,331 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCc1ccnc(C(N)=O)c1 | CC1(C)NC(=O)N(CCCN)C1=O.Cl | CC1(C)NC(=O)N(CCCNc2nc(NCc3ccnc(C(N)=O)c3)nc(N[C@@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)C1=O | HSA | 0 |
147,452,668 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)nnc1Cl | Nc1ccc(C(=O)N2CCOCC2)cc1 | Cc1cc(Nc2nc(Nc3ccc(C(=O)N4CCOCC4)cc3)nc(Nc3c(Cl)cccc3C(=O)N[Dy])n2)nnc1Cl | HSA | 0 |
9,710,303 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2ncccc12 | Cl.NCCNC(=O)c1ccno1 | C=CC[C@@H](Nc1nc(NCCNC(=O)c2ccno2)nc(Nc2cccc3ncccc23)n1)C(=O)N[Dy] | sEH | 0 |
289,250,922 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.N#Cc1ccc(CN)nc1 | Nc1ncccc1C=O | N#Cc1ccc(CNc2nc(Nc3ncccc3C=O)nc(N3CCCC[C@@H]3C(=O)N[Dy])n2)nc1 | BRD4 | 0 |
148,931,599 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1OCCc2ccccc21 | Cc1ccc(N)cc1Br | Cc1ccc(Nc2nc(NCCC3OCCc4ccccc43)nc(Nc3c(F)cc(Br)cc3C(=O)N[Dy])n2)cc1Br | HSA | 0 |
184,498,978 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)nn1C | Nc1nnn[nH]1 | Cc1cc(Nc2nc(Nc3ccc(C(=O)N[Dy])c(Cl)c3)nc(Nc3nnn[nH]3)n2)nn1C | HSA | 0 |
92,472,687 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | NCC1CS(=O)(=O)c2ccccc21 | O=C(N[Dy])[C@H](Cc1cc(F)c(F)c(F)c1)Nc1nc(NCC2CS(=O)(=O)c3ccccc32)nc(Nc2ccc3c(c2)OCCCO3)n1 | BRD4 | 0 |
2,380,477 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1occc1N | Cl.Cl.Cn1cncc1CN | C#CC[C@@](C)(Nc1nc(NCc2cncn2C)nc(Nc2ccoc2C(=O)OC)n1)C(=O)N[Dy] | HSA | 0 |
106,543,540 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1[N+](=O)[O-] | COc1cc(CN)c(Br)cn1 | COc1cc(CNc2nc(Nc3cc(F)cc(F)c3[N+](=O)[O-])nc(N[C@@H](Cc3cccs3)C(=O)N[Dy])n2)c(Br)cn1 | HSA | 0 |
110,719,707 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cn1ccc2cc(N)ccc21 | NCCC(=O)NCc1ccncc1 | Cn1ccc2cc(Nc3nc(NCCC(=O)NCc4ccncc4)nc(N[C@@H]4CC[C@H](C(=O)N[Dy])C4)n3)ccc21 | BRD4 | 0 |
149,007,394 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(-c2cccc(Br)c2)no1 | CS(=O)(=O)c1ccc(N)cc1 | CS(=O)(=O)c1ccc(Nc2nc(Nc3cc(-c4cccc(Br)c4)no3)nc(Nc3c(F)cc(Br)cc3C(=O)N[Dy])n2)cc1 | HSA | 0 |
99,497,498 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cc(F)c1 | Cc1cscc1CN | Cc1cc(F)cc(Nc2nc(NCc3cscc3C)nc(N[C@@H](Cc3ccc(F)cc3F)C(=O)N[Dy])n2)c1 | sEH | 0 |
294,240,792 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC1=CCN(CCN)CC1.Cl.Cl | Cl.NCC1C=CCC1 | CC1=CCN(CCNc2nc(NCC3C=CCC3)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)CC1 | BRD4 | 0 |
77,069,741 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | NCc1cc(=O)c(O)co1 | NCc1cccnc1N1CCC(C(N)=O)CC1 | NC(=O)C1CCN(c2ncccc2CNc2nc(NCc3cc(=O)c(O)co3)nc(NC3(C(=O)N[Dy])CCC3)n2)CC1 | sEH | 0 |
135,777,162 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1ccc2cc(N)ccc21 | CCOc1cc2c(cc1CN)OC(C)C2.Cl | CCOc1cc2c(cc1CNc1nc(Nc3ccc4c(ccn4C)c3)nc(Nc3c(Br)cccc3C(=O)N[Dy])n1)OC(C)C2 | BRD4 | 0 |
176,327,012 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | CCOc1ccnc(N)c1 | CCOc1ccnc(Nc2nc(Nc3ccc(N4CCC=C(N5CCOCC5)C4=O)cc3)nc(Nc3cc(F)ccc3C(=O)N[Dy])n2)c1 | sEH | 0 |
186,078,000 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1Br | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(Nc2ccc(C(=O)N[Dy])c(F)c2)nc(Nc2cc(F)c(F)cc2Br)n1 | BRD4 | 0 |
4,309,938 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)cc(Cl)n1 | Cl.Cn1c(CN)n[nH]c1=O | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCc2n[nH]c(=O)n2C)nc(Nc2nc(Cl)cc(Cl)n2)n1 | BRD4 | 0 |
167,448,347 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | Cl.Cl.NCCn1cnc2ccsc2c1=O | O=C(CCNc1nc(NCCn2cnc3ccsc3c2=O)nc(Nc2cc(C(=O)N[Dy])ccc2Cl)n1)NC1CCCC1 | sEH | 0 |
202,992,256 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | Cn1c(N)cc(=O)n(C)c1=O | Cc1cc(C)nc(Nc2nc(Nc3ccc(I)cc3C(=O)N[Dy])nc(Nc3cc(=O)n(C)c(=O)n3C)n2)n1 | HSA | 0 |
209,525,953 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | CCSCCN.Cl | CCSCCNc1nc(Nc2cccc(C(=O)N[Dy])c2)nc(Nc2c(C)cc(C)cc2[N+](=O)[O-])n1 | HSA | 0 |
201,063,503 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCNC(=O)c1ccc(F)cc1 | CC(O)CCN | CC(O)CCNc1nc(NCCCNC(=O)c2ccc(F)cc2)nc(Nc2ccc(F)c(C(=O)N[Dy])c2F)n1 | sEH | 0 |
170,623,574 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2ccccc2o1 | Cn1ccc(N)n1 | Cn1ccc(Nc2nc(NCc3nc4ccccc4o3)nc(Nc3cc(Cl)nc(C(=O)N[Dy])c3Cl)n2)n1 | sEH | 0 |
44,576,401 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccccc1-c1nnn[nH]1 | Cl.Cl.NCc1ncccc1F | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(NCc2ncccc2F)nc(Nc2ccccc2-c2nnn[nH]2)n1)C(=O)N[Dy] | HSA | 0 |
218,412,337 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2cnccc2s1 | CN(C)c1ncccc1CN.Cl.Cl | CN(C)c1ncccc1CNc1nc(NCc2nc3cnccc3s2)nc(Nc2ccnc(C(=O)N[Dy])c2)n1 | HSA | 0 |
5,613,406 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CNC(=O)COCCN.Cl | Cl.NCc1cc2ccccc2[nH]c1=O | C=CCC(CC=C)(Nc1nc(NCCOCC(=O)NC)nc(NCc2cc3ccccc3[nH]c2=O)n1)C(=O)N[Dy] | HSA | 0 |
111,188,977 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CCN)C(=O)N1.Cl | Cc1ccc(C#N)cc1N | Cc1ccc(C#N)cc1Nc1nc(NCCC2CC(C)(C)NC2=O)nc(N[C@H](C(=O)N[Dy])C2CC2)n1 | HSA | 0 |
9,797,522 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ncncc1Br | NCCN1CCC2(C1)OCCO2 | C=CC[C@@H](Nc1nc(NCCN2CCC3(C2)OCCO3)nc(Nc2ncncc2Br)n1)C(=O)N[Dy] | sEH | 0 |
169,273,447 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-c1csc(N)n1 | CC1(C)CC(CCN)C(=O)N1.Cl | Cc1ccccc1-c1csc(Nc2nc(NCCC3CC(C)(C)NC3=O)nc(Nc3cc(Cl)ccc3C(=O)N[Dy])n2)n1 | HSA | 0 |
250,636,974 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(N)(=O)=O.Cl | Nc1cnc(Cl)c(Cl)c1 | CC(CNc1nc(Nc2cnc(Cl)c(Cl)c2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1)S(N)(=O)=O | BRD4 | 0 |
161,110,363 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | NCC1CCC(F)(F)CC1 | O=C(N[Dy])c1ccc(Br)cc1Nc1nc(NCC2CCC(F)(F)CC2)nc(Nc2ccc3c(c2)CNCC3)n1 | HSA | 0 |
21,306,593 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCN1CCCS1(=O)=O | Cc1nc(Cl)c(N)c(Cl)n1 | CCCCC(Nc1nc(NCCN2CCCS2(=O)=O)nc(Nc2c(Cl)nc(C)nc2Cl)n1)C(=O)N[Dy] | sEH | 0 |
114,762,088 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1[N+](=O)[O-] | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | Cc1cc(Nc2nc(NCc3ccc(N4CCOCC4)cc3C(F)(F)F)nc(N[C@H](C(=O)N[Dy])c3ccsc3)n2)ncc1[N+](=O)[O-] | HSA | 0 |
238,663,715 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | CC1(C)CCOC1CCN | Nc1cc[nH]c(=O)c1 | CC1(C)CCOC1CCNc1nc(Nc2cc[nH]c(=O)c2)nc(NC2(CC(=O)N[Dy])CCCCC2)n1 | sEH | 0 |
89,797,990 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCNC(=O)C1 | CNC(=O)C(O)CN.Cl | CNC(=O)C(O)CNc1nc(NCC2CCNC(=O)C2)nc(N[C@@H](CCC2CCCCC2)C(=O)N[Dy])n1 | HSA | 0 |
95,766,392 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2[nH]ccc12 | Nc1ccccc1-c1nnn[nH]1 | O=C(N[Dy])[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(Nc2ccccc2-c2nnn[nH]2)nc(Nc2cccc3[nH]ccc23)n1 | sEH | 0 |
41,476,232 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | CC1(F)CCN(CCN)C1.Cl.Cl | Cc1cnc(N)s1 | Cc1cnc(Nc2nc(NCCN3CCC(C)(F)C3)nc(Nc3cc(S(C)(=O)=O)ccc3C(=O)N[Dy])n2)s1 | sEH | 0 |
146,078,453 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | COc1cccc(N)n1 | CCC(CNc1nc(Nc2cccc(OC)n2)nc(Nc2c(Cl)cc(F)cc2C(=O)N[Dy])n1)Oc1ccccc1C | sEH | 0 |
216,558,263 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1c2c(cc3c1CCC3)CCC2 | Cc1ccc(N)cc1Br | Cc1ccc(Nc2nc(Nc3ccccc3C(=O)c3ccccc3C(=O)N[Dy])nc(Nc3c4c(cc5c3CCC5)CCC4)n2)cc1Br | sEH | 0 |
22,553,022 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | NCCC1CSC1 | Cl.NCC1CC(CC(N)=O)CO1 | CCOc1cc(Nc2nc(NCCC3CSC3)nc(NCC3CC(CC(N)=O)CO3)n2)c(Cl)cc1C(=O)N[Dy] | BRD4 | 0 |
106,891,004 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCS(=O)(=O)N1CC(CN)C1.Cl | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | CCS(=O)(=O)N1CC(CNc2nc(NCC3(c4ccc(Cl)cc4Cl)CCCC3)nc(N[C@@H](Cc3ccsc3)C(=O)N[Dy])n2)C1 | sEH | 0 |
54,648,232 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)cc(F)c1 | Nc1ccc2cc(Br)ccc2c1 | COC(=O)c1cc(F)cc(Nc2nc(Nc3ccc4cc(Br)ccc4c3)nc(Nc3cc(C(=O)N[Dy])ccc3C)n2)c1 | HSA | 0 |
64,024,505 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(NCc4cn(-c5ccccc5)nc4-c4ccncc4)nc(N[C@H](CC(=O)N[Dy])Cc4ccc(C#N)cc4)n3)n2n1 | sEH | 0 |
229,926,500 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)c1nnc([C@H]2C[C@H](CN)[C@H](O)C2)[nH]1 | Cl.Nc1ncns1 | CC(C)c1nnc([C@H]2C[C@H](CNc3nc(Nc4ncns4)nc(Nc4ncc(Br)nc4C(=O)N[Dy])n3)[C@H](O)C2)[nH]1 | sEH | 0 |
107,100,253 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(=O)oc2cc(N)ccc12 | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | Cc1cc(C)c(CNc2nc(Nc3ccc4c(C)cc(=O)oc4c3)nc(N[C@@H](Cc3ccsc3)C(=O)N[Dy])n2)c(=O)[nH]1 | HSA | 0 |
180,862,077 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=C(Cl)CN.Cl | COC[C@H](CN)OC | C=C(Cl)CNc1nc(NC[C@@H](COC)OC)nc(Nc2ccc(Br)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
135,398,949 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | COc1ccnc(N)n1 | COc1ccnc(Nc2nc(Nc3nc(-c4ccc(NS(C)(=O)=O)cc4)cs3)nc(Nc3c(Br)cccc3C(=O)N[Dy])n2)n1 | BRD4 | 0 |
129,447,658 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(F)c1 | Cl.Cl.NCc1ncc[nH]1 | O=C(N[Dy])[C@@H]1C=C[C@H](Nc2nc(NCc3ncc[nH]3)nc(Nc3ccc(Cl)c(F)c3)n2)C1 | HSA | 0 |
175,446,598 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Cc1ccc(CN)c(OC2CCOC2)c1 | Cc1ccc(CNc2nc(NCC(C)(C)CCC#N)nc(Nc3cc(F)ccc3C(=O)N[Dy])n2)c(OC2CCOC2)c1 | HSA | 0 |
61,207,367 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cscc1N.Cl | Nc1cc[nH]c(=O)c1 | COC(=O)c1cscc1Nc1nc(Nc2cc[nH]c(=O)c2)nc(N[C@H](CC(=O)N[Dy])c2ccccc2C)n1 | sEH | 0 |
132,747,502 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)c(F)c1 | NCCC(=O)NCc1ccncc1 | O=C(CCNc1nc(Nc2ccc(N3CCOCC3)c(F)c2)nc(N[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)NCc1ccncc1 | HSA | 0 |
169,178,439 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1ccc(N)cc1 | NCC1CC2(CC2)CO1 | CS(=O)(=O)c1ccc(Nc2nc(NCC3CC4(CC4)CO3)nc(Nc3cc(Cl)ccc3C(=O)N[Dy])n2)cc1 | BRD4 | 0 |
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