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 |
|---|---|---|---|---|---|---|
244,688,673 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | COC(=O)c1cccc(N)n1 | COC(=O)c1cccc(Nc2nc(NCc3ccnc(C(N)=O)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n2)n1 | BRD4 | 0 |
139,655,644 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(C)(CN)C1CC1 | Nc1nc(F)nc2nc[nH]c12 | COC(C)(CNc1nc(Nc2c(C(=O)O)cccc2C(=O)N[Dy])nc(Nc2nc(F)nc3nc[nH]c23)n1)C1CC1 | HSA | 0 |
140,383,927 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(O)cn1 | Nc1ncnc2[nH]ncc12 | O=C(O)c1cccc(C(=O)N[Dy])c1Nc1nc(Nc2ccc(O)cn2)nc(Nc2ncnc3[nH]ncc23)n1 | HSA | 0 |
266,637,220 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | Nc1cn2nc(Cl)ccc2n1 | O=C(C[C@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCc2ccc3[nH]ccc3c2)nc(Nc2cn3nc(Cl)ccc3n2)n1)N[Dy] | HSA | 0 |
88,011,039 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)nc(Cl)n1 | Nc1cc(C2CC2)[nH]n1 | O=C(N[Dy])[C@H](C/C=C/c1ccccc1)Nc1nc(Nc2cc(C3CC3)[nH]n2)nc(Nc2cc(Cl)nc(Cl)n2)n1 | BRD4 | 0 |
190,309,716 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | NCC1(N2CCOCC2)CC1 | Nc1ccc(N2CCOCC2)c(F)c1 | O=C(N[Dy])c1ccc(Nc2nc(NCC3(N4CCOCC4)CC3)nc(Nc3ccc(N4CCOCC4)c(F)c3)n2)c(Cl)c1 | BRD4 | 0 |
174,289,030 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])s1 | CCn1nccc1CN | CCn1nccc1CNc1nc(Nc2ncc([N+](=O)[O-])s2)nc(Nc2cc(F)c(F)cc2C(=O)N[Dy])n1 | HSA | 0 |
93,874,149 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1O | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | COC(=O)c1ccc(Nc2nc(NCC3(c4ccc5c(c4)OCO5)CCCCC3)nc(N[C@@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)cc1O | BRD4 | 0 |
62,727,941 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Cl.NCCc1cc(Br)c(Br)s1 | NCc1cnc(-c2ccccc2)s1 | Cn1cc(C[C@@H](Nc2nc(NCCc3cc(Br)c(Br)s3)nc(NCc3cnc(-c4ccccc4)s3)n2)C(=O)N[Dy])c2ccccc21 | sEH | 0 |
115,254,304 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | CN1CCN(c2ccc(N)cc2F)CC1 | CN1CCN(c2ccc(Nc3nc(Nc4cc(F)c(F)cc4[N+](=O)[O-])nc(N[C@H](C(=O)N[Dy])c4ccsc4)n3)cc2F)CC1 | HSA | 0 |
453,586 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCCc2nc(-c3ccccc3)c(C)s2)nc(Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)n1 | HSA | 0 |
109,635,565 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1ncc2cc(N)ccc21 | Nc1cccc(OCc2ccccc2)c1 | Cn1ncc2cc(Nc3nc(Nc4cccc(OCc5ccccc5)c4)nc(N[C@@H](Cc4cscn4)C(=O)N[Dy])n3)ccc21 | HSA | 0 |
284,533,207 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | Nc1ccc(C(=O)N2CCOCC2)cc1 | COC(=O)c1cc(Nc2nc(Nc3ccc(C(=O)N4CCOCC4)cc3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)ccc1F | HSA | 0 |
108,553,976 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(F)ccc1N | Cl.NCc1cnc(Cl)s1 | N#Cc1cc(F)ccc1Nc1nc(NCc2cnc(Cl)s2)nc(N[C@@H](Cc2csc3ccccc23)C(=O)N[Dy])n1 | sEH | 0 |
971,212 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | COc1ccc(N)nc1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(Nc2ccc3cnccc3c2)nc(Nc2ccc(OC)cn2)n1 | HSA | 0 |
76,306,764 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Cl.NCc1cscc1C(F)(F)F | CC(C)(CCC#N)CNc1nc(NCc2cscc2C(F)(F)F)nc(NC2(C(=O)N[Dy])CCC2)n1 | BRD4 | 0 |
61,866,823 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccc1F | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cc1ccccc1[C@@H](CC(=O)N[Dy])Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2cc(Cl)ccc2F)n1 | HSA | 0 |
246,604,674 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | Cl.Nc1ncns1 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCNc3nc(Nc4ncns4)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(Cl)cc4)n3)n2)cc1 | BRD4 | 0 |
26,959,633 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cccc(N2CCOCC2)c1 | Cc1nc(Cl)c(N)c(Cl)n1 | COC(=O)CC(Nc1nc(NCc2cccc(N3CCOCC3)c2)nc(Nc2c(Cl)nc(C)nc2Cl)n1)C(=O)N[Dy] | HSA | 0 |
191,155,530 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | Cl.NCc1nc2cc(F)ccc2o1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3ccc(-n4cncn4)cc3)nc(NCc3nc4cc(F)ccc4o3)n2)c(F)c1 | BRD4 | 0 |
19,558,834 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nc(C2CC2)cs1 | NCc1nc2c(s1)CCCC2 | CC(OC(C)(C)C)C(Nc1nc(NCc2nc3c(s2)CCCC3)nc(Nc2nc(C3CC3)cs2)n1)C(=O)N[Dy] | HSA | 0 |
22,842,669 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Nc1ncc(Cl)cc1F | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | CCOc1cc(Nc2nc(NCCC3CN(c4ncnc5[nH]ncc45)c4ccccc43)nc(Nc3ncc(Cl)cc3F)n2)c(Cl)cc1C(=O)N[Dy] | BRD4 | 0 |
187,035,620 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC=CC1 | Cn1ncc(C#N)c1N | Cn1ncc(C#N)c1Nc1nc(NCC2(CO)CC=CC2)nc(Nc2ccc(C(=O)N[Dy])c([N+](=O)[O-])c2)n1 | sEH | 0 |
232,358,432 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ncc(N)cn1 | Cn1ncc(C#N)c1N | COc1ncc(Nc2nc(Nc3c(C#N)cnn3C)nc(N3CCCC3C(=O)N[Dy])n2)cn1 | sEH | 0 |
25,150,231 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | CCC(CN)Oc1ccccc1C.Cl | Cc1ccc(F)c(N)c1 | CCC(CNc1nc(Nc2cc(C)ccc2F)nc(N(C)[C@@H](CC2CCCCC2)C(=O)N[Dy])n1)Oc1ccccc1C | HSA | 0 |
228,703,746 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | NCC(O)COc1cccc(Cl)c1Cl | O=C(N[Dy])c1ccc(NCc2cnc3nc(Nc4nc(NCC(O)COc5cccc(Cl)c5Cl)nc(Nc5cccnc5[N+](=O)[O-])n4)[nH]c(=O)c3n2)cc1 | BRD4 | 0 |
274,004,763 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Cl.NCC(F)(F)C1CC1 | Nc1ncnc(Cl)c1Cl | O=C(C[C@H](Nc1nc(NCC(F)(F)C2CC2)nc(Nc2ncnc(Cl)c2Cl)n1)c1ccc(F)cc1)N[Dy] | BRD4 | 0 |
195,352,106 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1Br | Nc1nnc(S)s1 | Cc1c(Br)cccc1Nc1nc(Nc2ccc(C(=O)N[Dy])nc2)nc(Nc2nnc(S)s2)n1 | sEH | 0 |
182,537,645 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | NCc1cnn(Cc2ccccc2)c1 | O=C(O)c1cc(Nc2nc(NCCCCN3C(=O)c4ccccc4C3=O)nc(NCc3cnn(Cc4ccccc4)c3)n2)ccc1C(=O)N[Dy] | sEH | 0 |
281,905,899 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccn1 | Cl.Cl.NCC1(c2ccncc2)CC1 | O=C(N[Dy])[C@@H]1CCCN1C(=O)[C@@H]1CCCN1c1nc(NCc2ccccn2)nc(NCC2(c3ccncc3)CC2)n1 | BRD4 | 0 |
165,539,249 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(F)cc2)cs1 | NCc1c(Br)cncc1Br | O=C(N[Dy])c1ccc(C(=O)O)c(Nc2nc(NCc3c(Br)cncc3Br)nc(Nc3nc(-c4ccc(F)cc4)cs3)n2)c1 | sEH | 0 |
181,307,334 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(N)c(C#N)c1C | Cl.NCC1CCCC2(CCC2)C1O | Cc1sc(Nc2nc(NCC3CCCC4(CCC4)C3O)nc(Nc3ccc(Br)cc3C(=O)N[Dy])n2)c(C#N)c1C | BRD4 | 0 |
207,970,415 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cn[nH]c2c1 | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | O=C(N[Dy])c1cccc(-c2cccc(Nc3nc(Nc4ccc5cn[nH]c5c4)nc(Nc4nc5c(s4)CN(C(=O)OCc4ccccc4)CC5)n3)c2O)c1 | sEH | 0 |
10,535,097 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC1(C2CC2)CCCO1 | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | C=CC[C@H](Nc1nc(NCC2(c3ccc(Cl)cc3Cl)CCCC2)nc(NCC2(C3CC3)CCCO2)n1)C(=O)N[Dy] | BRD4 | 0 |
110,763,471 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | Cl.Cl.NCC(=O)Nc1nccs1 | O=C(CNc1nc(NCC2(CO)CC3C=CC2C3)nc(N[C@@H]2CC[C@H](C(=O)N[Dy])C2)n1)Nc1nccs1 | BRD4 | 0 |
165,753,567 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | COC(=O)c1cc(N)ccc1Cl | COC(=O)c1cc(Nc2nc(Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)nc(Nc3cc(C(=O)N[Dy])ccc3C(F)(F)F)n2)ccc1Cl | BRD4 | 0 |
276,481,696 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccn1 | Cc1nc(Cl)c(N)c(Cl)n1 | Cc1nc(Cl)c(Nc2nc(Nc3cc(Br)ccn3)nc(N3CCC[C@@H]3CC(=O)N[Dy])n2)c(Cl)n1 | HSA | 0 |
123,267,625 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)C(O)CN.Cl | Cc1ccc(CN)c(Cl)n1 | CNC(=O)C(O)CNc1nc(NCc2ccc(C)nc2Cl)nc(N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | HSA | 0 |
144,807,448 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1Cl | Nc1nc2cccc(Br)n2n1 | O=C(N[Dy])c1nc(Cl)c(Cl)c(Nc2nc(Nc3nc4cccc(Br)n4n3)nc(Nc3cccnc3Cl)n2)c1Cl | HSA | 0 |
111,220,964 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | CCN1CCN(Cc2ccc(N)nc2)CC1 | CC(CN)c1c(Cl)cccc1Cl | CCN1CCN(Cc2ccc(Nc3nc(NCC(C)c4c(Cl)cccc4Cl)nc(N[C@H](C(=O)N[Dy])C4CC4)n3)nc2)CC1 | sEH | 0 |
139,612,178 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)C(O)CN.Cl | Cc1nc(N)ccc1Cl | CNC(=O)C(O)CNc1nc(Nc2ccc(Cl)c(C)n2)nc(Nc2c(C(=O)O)cccc2C(=O)N[Dy])n1 | sEH | 0 |
246,448,335 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)cc(N)cc1F | Cl.Cl.NCC#Cc1cccnc1 | COc1c(F)cc(Nc2nc(NCC#Cc3cccnc3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)cc1F | BRD4 | 0 |
210,959,110 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1ccc2cc(N)ccc21 | Cn1cc(-c2ccccc2CN)cn1 | Cn1cc(-c2ccccc2CNc2nc(Nc3ccc4c(ccn4C)c3)nc(Nc3cccc(C(=O)N[Dy])c3C(=O)O)n2)cn1 | HSA | 0 |
182,536,527 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | CC(C)NC(=O)NCCN.Cl.Cl | CC(C)NC(=O)NCCNc1nc(NCCCCN2C(=O)c3ccccc3C2=O)nc(Nc2ccc(C(=O)N[Dy])c(C(=O)O)c2)n1 | BRD4 | 0 |
72,676,639 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1SCCS1 | Cl.NCC1CNC(=O)C1 | O=C1CC(CNc2nc(NCCC3SCCS3)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)CN1 | HSA | 0 |
155,949,875 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2cccc(N)c2)CC1 | Nc1nc2ccccc2o1 | CN1CCN(Cc2cccc(Nc3nc(Nc4nc5ccccc5o4)nc(Nc4cc(-n5cccn5)ccc4C(=O)N[Dy])n3)c2)CC1 | sEH | 0 |
217,365,447 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1C=CCC1 | Nc1cc[nH]c(=O)c1 | O=C(N[Dy])c1ncccc1Nc1nc(NCC2C=CCC2)nc(Nc2cc[nH]c(=O)c2)n1 | BRD4 | 0 |
70,514,645 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | NCCc1coc2ccccc12 | COC(=O)c1cc(OC)c(OC)cc1N | COC(=O)c1cc(OC)c(OC)cc1Nc1nc(NCCc2coc3ccccc23)nc(N[C@@H](CC(=O)N[Dy])Cc2cccc(C#N)c2)n1 | sEH | 0 |
53,980,238 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Cl.NCCCN1C(=O)CCC1=O | CN(Cc1ccco1)Cc1ccccc1CN | Cc1ccc(C(=O)N[Dy])c(Nc2nc(NCCCN3C(=O)CCC3=O)nc(NCc3ccccc3CN(C)Cc3ccco3)n2)c1C | sEH | 0 |
92,698,377 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCN1C(=O)C[C@H](CN)[C@H]1c1ccncc1 | Nc1ccncc1[N+](=O)[O-] | CCN1C(=O)C[C@H](CNc2nc(Nc3ccncc3[N+](=O)[O-])nc(N[C@@H](Cc3ccc(Br)cc3)C(=O)N[Dy])n2)[C@H]1c1ccncc1 | BRD4 | 0 |
4,267,318 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | Nc1cc(=O)[nH]c(=S)[nH]1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(Nc2cc(=O)[nH]c(=S)[nH]2)nc(Nc2cccc3ocnc23)n1 | HSA | 0 |
267,436,214 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncc[nH]1 | NCc1ccsc1 | O=C(C[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCc2ccsc2)nc(NCc2ncc[nH]2)n1)N[Dy] | sEH | 0 |
24,268,671 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | COc1ncc(N)cn1 | Nc1cc(Cl)c(O)c(Cl)c1 | CCc1cccc(Nc2nc(Nc3cnc(OC)nc3)nc(Nc3cc(Cl)c(O)c(Cl)c3)n2)c1C(=O)N[Dy] | BRD4 | 0 |
197,181,461 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1F | Nc1nccc(=O)[nH]1 | O=C(N[Dy])c1cc(C(F)(F)F)ccc1Nc1nc(Nc2nccc(=O)[nH]2)nc(Nc2ncccc2F)n1 | sEH | 0 |
155,697,220 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ncccc12 | Cc1nc(Cl)c(N)c(Cl)n1 | Cc1nc(Cl)c(Nc2nc(Nc3c(OC(F)(F)F)cccc3C(=O)N[Dy])nc(Nc3cccc4ncccc34)n2)c(Cl)n1 | HSA | 0 |
177,284,553 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1CCC(=O)N1 | NCCc1ccc(N2CCOCC2)c(F)c1 | O=C1CC[C@@H](CNc2nc(NCCc3ccc(N4CCOCC4)c(F)c3)nc(Nc3cc(I)ccc3C(=O)N[Dy])n2)N1 | BRD4 | 0 |
72,138,845 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)cc(N)cc1F | Nc1ccc(-c2ccccc2)cn1 | COc1c(F)cc(Nc2nc(Nc3ccc(-c4ccccc4)cn3)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)cc1F | sEH | 0 |
194,972,763 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ncc1Cl | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(Nc3ccc(C(=O)N[Dy])cn3)nc(Nc3nc(Cl)ncc3Cl)n2)cc1 | BRD4 | 0 |
154,580,910 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cn[nH]c2c1 | NCCc1nccc(C2CC2)n1 | O=C(N[Dy])c1cccc(I)c1Nc1nc(NCCc2nccc(C3CC3)n2)nc(Nc2ccc3cn[nH]c3c2)n1 | BRD4 | 0 |
45,980,098 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COCCNC(=O)CN.Cl | Nc1ncc(-c2ccccc2)s1 | COCCNC(=O)CNc1nc(Nc2ncc(-c3ccccc3)s2)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2C)n1 | HSA | 0 |
170,107,655 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | CN1CCN(C(=O)CN)CC1 | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(NCC(=O)N3CCN(C)CC3)nc(Nc3cc(Cl)nc(C(=O)N[Dy])c3Cl)n2)nc1C | sEH | 0 |
258,062,073 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Nc1ccc2[nH]ncc2c1 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCNc3nc(Nc4ccc5[nH]ncc5c4)nc(N[C@H](CC(=O)N[Dy])c4ccc(Cl)cc4)n3)n2)cc1 | BRD4 | 0 |
121,723,933 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | O=C(N[Dy])[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCc2ccc(-c3c[nH]c(=O)[nH]c3=O)cc2)nc(NCc2c[nH]c3ccccc23)n1 | HSA | 0 |
282,326,602 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(CCN)CC1 | CSCc1nnc(CN)[nH]1.Cl | CSCc1nnc(CNc2nc(NCCN3CCN(C)CC3)nc(N3CSC[C@H]3C(=O)N[Dy])n2)[nH]1 | HSA | 0 |
25,949,728 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | Nc1ccc(Cl)c(C(F)(F)F)c1 | Cl.NCc1nc2cc(F)ccc2o1 | CN(c1nc(NCc2nc3cc(F)ccc3o2)nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1)[C@@H](CC1CCCCC1)C(=O)N[Dy] | HSA | 0 |
175,094,612 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCN1CCC2(C1)OCCO2 | Nc1ccnc(Cl)c1 | O=C(N[Dy])c1c(F)cc(F)cc1Nc1nc(NCCN2CCC3(C2)OCCO3)nc(Nc2ccnc(Cl)c2)n1 | sEH | 0 |
269,920,074 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccn1 | Cc1cc(N)on1 | Cc1cc(Nc2nc(NCc3ccccn3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)on1 | BRD4 | 0 |
61,012,557 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | C#CCOc1cccc(CN)c1.Cl | Nc1nc(=O)[nH]cc1Br | C#CCOc1cccc(CNc2nc(Nc3nc(=O)[nH]cc3Br)nc(N[C@H](CC(=O)N[Dy])c3ccccc3C)n2)c1 | BRD4 | 0 |
168,601,202 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccn1 | Nc1cccc(OC(F)F)c1 | O=C(N[Dy])c1cc(Cl)cc(Nc2nc(NCc3ccccn3)nc(Nc3cccc(OC(F)F)c3)n2)c1 | sEH | 0 |
57,713,271 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1ncc(F)cn1 | Nc1nccc(-c2cccnc2)n1 | Cc1ccc(C[C@H](Nc2nc(Nc3ncc(F)cn3)nc(Nc3nccc(-c4cccnc4)n3)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
93,319,499 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | NCCOc1cccnc1 | N#Cc1ncc(Nc2nc(NCCOc3cccnc3)nc(N[C@@H](Cc3ccc(Br)cc3)C(=O)N[Dy])n2)cc1C(F)(F)F | sEH | 0 |
254,284,228 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ncc(N)cc1Br | NCC(c1cccs1)N1CCOCC1 | Cc1ncc(Nc2nc(NCC(c3cccs3)N3CCOCC3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccs3)n2)cc1Br | HSA | 0 |
149,908,508 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | Cc1cc(C)c(CNc2nc(NCc3cnc4n3CCOC4)nc(Nc3c(F)cc(C(=O)N[Dy])cc3F)n2)c(=O)[nH]1 | sEH | 0 |
78,228,095 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)ccn1 | Cc1cc(CN)cc(Cl)n1.Cl.Cl | Cc1cc(CNc2nc(Nc3cc(F)ccn3)nc(NC3(C(=O)N[Dy])CCCC3)n2)cc(Cl)n1 | sEH | 0 |
102,782,470 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1[N+](=O)[O-] | Cl.Cn1cc(N)ccc1=O | Cc1cc(Nc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@@H](Cc3ccccc3F)C(=O)N[Dy])n2)ncc1[N+](=O)[O-] | HSA | 0 |
217,616,620 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | Nc1nc2c(Br)cccc2s1 | O=C(N[Dy])c1ncccc1Nc1nc(NCc2ccc3[nH]ccc3c2)nc(Nc2nc3c(Br)cccc3s2)n1 | HSA | 0 |
12,253,582 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(N)cc1[N+](=O)[O-] | Nc1nc(Cl)c2cn[nH]c2n1 | COc1ccc(Nc2nc(Nc3nc(Cl)c4cn[nH]c4n3)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n2)cc1[N+](=O)[O-] | HSA | 0 |
191,909,539 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(c2ccc(N)cc2F)CC1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc(Nc3ccc(C(=O)N[Dy])cc3O)n2)n1 | HSA | 0 |
132,101,625 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(F)c1CN | Cl.NCCNC(=O)c1ccn[nH]1 | COc1cccc(F)c1CNc1nc(NCCNC(=O)c2ccn[nH]2)nc(N[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | BRD4 | 0 |
114,908,364 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccn1-c1ccccc1 | CN(C)c1cccnc1CN | CN(C)c1cccnc1CNc1nc(NCc2nccn2-c2ccccc2)nc(N[C@H](C(=O)N[Dy])c2ccsc2)n1 | BRD4 | 0 |
243,361,431 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(Cl)c1N | Cc1ccc(CN)n1C | Cc1ccnc(Cl)c1Nc1nc(NCc2ccc(C)n2C)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | BRD4 | 0 |
262,340,007 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1[N+](=O)[O-] | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | CS(=O)(=O)Nc1ccc(-c2csc(Nc3nc(Nc4cc(F)cc(F)c4[N+](=O)[O-])nc(N4CCC[C@H]4CC(=O)N[Dy])n3)n2)cc1 | BRD4 | 0 |
16,928,286 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCC1CC2(CCC2)CO1 | Cc1nc(CN)ccc1C(C)O.Cl.Cl | Cc1nc(CNc2nc(NCCC3CC4(CCC4)CO3)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)ccc1C(C)O | BRD4 | 0 |
30,966,049 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Cl.Cl.NCC1(N2CCOCC2)CCOCC1 | COC(=O)c1sccc1N | COC(=O)c1sccc1Nc1nc(NCC2(N3CCOCC3)CCOCC2)nc(Nc2cnc(OC)cc2C(=O)N[Dy])n1 | HSA | 0 |
41,273,821 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCO2 | Nc1cccc(N2CCOCC2)c1 | COc1nccc(C(=O)N[Dy])c1Nc1nc(Nc2cccc(N3CCOCC3)c2)nc(Nc2ccc3c(c2)OCO3)n1 | HSA | 0 |
42,491,013 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | C#Cc1ccc(N)cc1 | Cl.NCc1noc2ccc(F)cc12 | C#Cc1ccc(Nc2nc(NCc3noc4ccc(F)cc34)nc(Nc3cnc(SC)nc3C(=O)N[Dy])n2)cc1 | BRD4 | 0 |
248,135,163 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | Nc1ccc(-c2ncc[nH]2)cc1 | NC(=O)C1CCN(c2ncccc2CNc2nc(Nc3ccc(-c4ncc[nH]4)cc3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3Cl)n2)CC1 | BRD4 | 0 |
285,022,509 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | Cl.Cl.NCC(=O)NCCN1CCOCC1 | O=C(CNc1nc(NCc2nnc(-c3ccncc3)[nH]2)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1)NCCN1CCOCC1 | BRD4 | 0 |
219,101,935 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(CN)CN(C)C | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | CCOC(CNc1nc(Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)nc(Nc2cnc(Cl)cc2C(=O)N[Dy])n1)CN(C)C | HSA | 0 |
141,355,656 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | Cc1cc(CN)cc(Cl)n1.Cl.Cl | Cc1cc(CNc2nc(NCc3ccccc3CS(=O)(=O)N3CCOCC3)nc(Nc3c(C(=O)N[Dy])cnn3-c3ccc(F)cc3)n2)cc(Cl)n1 | BRD4 | 0 |
139,725,633 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc([N+](=O)[O-])c(N)n1 | NCc1nc2ccccc2s1 | COc1ccc([N+](=O)[O-])c(Nc2nc(NCc3nc4ccccc4s3)nc(Nc3c(C(=O)O)cccc3C(=O)N[Dy])n2)n1 | BRD4 | 0 |
143,950,886 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | CN(Cc1ccco1)Cc1ccccc1CN | Cn1nccc1[C@@H]1OCC[C@H]1CN | CN(Cc1ccco1)Cc1ccccc1CNc1nc(NC[C@@H]2CCO[C@H]2c2ccnn2C)nc(Nc2c(Cl)c(Cl)nc(C(=O)N[Dy])c2Cl)n1 | sEH | 0 |
62,997,379 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Nc1ccc(Cl)cn1 | C=C1CCC(CN)CC1.Cl | C=C1CCC(CNc2nc(Nc3ccc(Cl)cn3)nc(N[C@H](Cc3cn(C)c4ccccc34)C(=O)N[Dy])n2)CC1 | HSA | 0 |
64,384,070 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CCOC(=O)c1ccc(O)c(N)c1 | Nc1ncc(Cl)c(Cl)n1 | CCOC(=O)c1ccc(O)c(Nc2nc(Nc3ncc(Cl)c(Cl)n3)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)c1 | sEH | 0 |
31,685,837 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | CCC(CC)(CN)OC | Nc1ccc2c(c1)C(=O)CCC2 | CCC(CC)(CNc1nc(Nc2ccc3c(c2)C(=O)CCC3)nc(Nc2cc(OC)cc(OC)c2C(=O)N[Dy])n1)OC | sEH | 0 |
185,125,610 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | COc1ccc(N)c(Cl)c1 | COc1ccc(Nc2nc(Nc3ccc(C(=O)N[Dy])c(Cl)c3)nc(Nc3cccnc3[N+](=O)[O-])n2)c(Cl)c1 | sEH | 0 |
170,173,925 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | COC1(OC)CC(CN)C1 | CC1(CN)CCC2(CC1)OCCO2 | COC1(OC)CC(CNc2nc(NCC3(C)CCC4(CC3)OCCO4)nc(Nc3cc(Cl)nc(C(=O)N[Dy])c3Cl)n2)C1 | sEH | 0 |
147,441,778 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccn1 | Cl.Cl.NCCNC(=O)c1cnccn1 | Cc1cc(Nc2nc(NCCNC(=O)c3cnccn3)nc(Nc3c(Cl)cccc3C(=O)N[Dy])n2)ccn1 | HSA | 0 |
169,406,852 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NC1CCC(=O)CC1 | NCCc1nccc(C2CC2)n1 | O=C1CCC(Nc2nc(NCCc3nccc(C4CC4)n3)nc(Nc3cc(Cl)ccc3C(=O)N[Dy])n2)CC1 | sEH | 0 |
28,683,453 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cc(F)c1 | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(Nc2cc(C)cc(F)c2)nc(Nc2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)n1 | BRD4 | 0 |
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