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 |
|---|---|---|---|---|---|---|
148,800,461 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | CCOC(=O)c1c(C)csc1N | CCOC(=O)c1c(C)csc1Nc1nc(NC[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@H]23)nc(Nc2c(F)cc(Br)cc2C(=O)N[Dy])n1 | sEH | 0 |
12,972,294 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | Cl.Cl.NCc1nc2c(s1)CCC2 | CC(C)(C)OC(=O)CC(Nc1nc(NCc2nc3c(s2)CCC3)nc(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)n1)C(=O)N[Dy] | BRD4 | 0 |
118,291,052 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | Nc1cc(F)c(F)cc1Br | O=C(N[Dy])[C@@H](Cc1cc(F)cc(F)c1)Nc1nc(NC[C@@H]2CCO[C@@H]2c2nc(C3CC3)no2)nc(Nc2cc(F)c(F)cc2Br)n1 | sEH | 0 |
52,462,723 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | COC(=O)c1cc(N)cs1 | CNC(=O)c1ccc(Nc2nc(Nc3csc(C(=O)OC)c3)nc(Nc3c(C)cc(Cl)cc3C(=O)N[Dy])n2)cc1F | HSA | 0 |
37,379,154 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | Nc1ccc2cc(Br)ccc2c1 | COc1ccc([C@H](Nc2nc(NC[C@H]3CC(=O)N(C)[C@@H]3c3cnn(C)c3C)nc(Nc3ccc4cc(Br)ccc4c3)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
268,762,170 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(F)(F)CC1 | Nc1nc(Cl)c2cc[nH]c2n1 | O=C(C[C@H](Cc1ccc(Cl)cc1)Nc1nc(NCC2CCC(F)(F)CC2)nc(Nc2nc(Cl)c3cc[nH]c3n2)n1)N[Dy] | BRD4 | 0 |
207,826,228 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1 | COC(=O)c1nccnc1N | COC(=O)c1nccnc1Nc1nc(NCc2cccnc2)nc(Nc2cccc(-c3cccc(C(=O)N[Dy])c3)c2O)n1 | HSA | 0 |
226,889,856 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(F)c1CN | Nc1nc(-c2ccccc2Cl)cs1 | COc1cccc(F)c1CNc1nc(Nc2nc(-c3ccccc3Cl)cs2)nc(Nc2nc3ccc(C(=O)N[Dy])cc3s2)n1 | BRD4 | 0 |
152,772,018 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)cc(OC)c1 | N#Cc1ccc(N)cc1C(F)(F)F | COc1cc(Nc2nc(Nc3ccc(C#N)c(C(F)(F)F)c3)nc(Nc3c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c3I)n2)cc(OC)c1 | BRD4 | 0 |
257,356,936 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | COc1cc(CN)c2ccccc2n1 | COc1cc2nc(Cl)nc(N)c2cc1OC | COc1cc(CNc2nc(Nc3nc(Cl)nc4cc(OC)c(OC)cc34)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)c2ccccc2n1 | HSA | 0 |
288,757,851 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | Cn1ccc(S(=O)(=O)NCCN)c1 | CC(C)Cn1cnc2c(Nc3nc(NCCNS(=O)(=O)c4ccn(C)c4)nc(N4CCCC[C@@H]4C(=O)N[Dy])n3)nc3ccccc3c21 | BRD4 | 0 |
8,887,159 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cc(F)c(F)cc1N | COc1ccc(Cl)c(N)c1.Cl | C=CC[C@@H](Nc1nc(Nc2cc(OC)ccc2Cl)nc(Nc2cc(F)c(F)cc2C(=O)OC)n1)C(=O)N[Dy] | HSA | 0 |
50,390,070 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | Nc1nc(Br)cn2ccnc12 | COc1ccc(O)c(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3C)nc(Nc3nc(Br)cn4ccnc34)n2)c1 | BRD4 | 0 |
83,865,047 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1CO | Cl.NCCC1CC1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCC3CC3)nc(Nc3ncccc3CO)n2)CC1 | sEH | 0 |
4,645,457 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccnc(N)c1 | Nc1nc2nc[nH]c2c(=O)[nH]1 | C#CC[C@H](Nc1nc(Nc2cc(OC)ccn2)nc(Nc2nc3nc[nH]c3c(=O)[nH]2)n1)C(=O)N[Dy] | sEH | 0 |
110,704,795 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | N#Cc1ccc(N)cc1C(F)(F)F | N#Cc1ccc(Nc2nc(NCc3nnc4ncccn34)nc(N[C@@H]3CC[C@H](C(=O)N[Dy])C3)n2)cc1C(F)(F)F | HSA | 0 |
146,660,943 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1noc2ccc(F)cc12 | COc1cc(C)c(N)cn1 | COc1cc(C)c(Nc2nc(NCc3noc4ccc(F)cc34)nc(Nc3c(Cl)cc(F)cc3C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
166,383,430 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | NCCc1ccncc1F | CC(C)c1nc(N)sc1Br | CC(C)c1nc(Nc2nc(NCCc3ccncc3F)nc(Nc3cc(C(=O)N[Dy])ccc3C(F)(F)F)n2)sc1Br | HSA | 0 |
221,216,206 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CCN)S(C)=O | Nc1ccc2cc(Br)ccc2c1 | CC(CCNc1nc(Nc2ccc3cc(Br)ccc3c2)nc(Nc2cnccc2C(=O)N[Dy])n1)S(C)=O | HSA | 0 |
108,802,942 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)C(=O)CCC2 | NCCC(=O)NCc1ccncc1 | O=C(CCNc1nc(Nc2ccc3c(c2)C(=O)CCC3)nc(N[C@@H](Cc2csc3ccccc23)C(=O)N[Dy])n1)NCc1ccncc1 | HSA | 0 |
158,058,421 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1CN(c2cc(CN)ccn2)CCO1 | Cl.NCc1cc2ccccc2[nH]c1=O | CC1CN(c2cc(CNc3nc(NCc4cc5ccccc5[nH]c4=O)nc(Nc4cc(Br)c(F)cc4C(=O)N[Dy])n3)ccn2)CCO1 | HSA | 0 |
52,198,405 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1cccc2cnccc12 | Cl.NCc1ccsc1C(F)(F)F | Cc1cc(C)c(Nc2nc(NCc3ccsc3C(F)(F)F)nc(Nc3cccc4cnccc34)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
68,157,933 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.NCCN1CCCS1(=O)=O | Cl.NCCC1CC2(CCC2)CO1 | N#Cc1ccc(Nc2nc(NCCC3CC4(CCC4)CO3)nc(NCCN3CCCS3(=O)=O)n2)c(C(=O)N[Dy])c1 | BRD4 | 0 |
97,954,189 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ncccc12 | Nc1cc(C2CC2)[nH]n1 | O=C(N[Dy])[C@H](Cc1ccc(F)c(F)c1)Nc1nc(Nc2cc(C3CC3)[nH]n2)nc(Nc2cccc3ncccc23)n1 | HSA | 0 |
230,097,255 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC1CCC(CCN)CC1 | Nc1cccc(F)n1 | COC1CCC(CCNc2nc(Nc3cccc(F)n3)nc(Nc3ncc(Br)nc3C(=O)N[Dy])n2)CC1 | BRD4 | 0 |
205,464,770 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(F)c(Cl)cc1F | COc1cc(C#N)c(F)cc1N | COc1cc(C#N)c(F)cc1Nc1nc(NCc2cc(F)c(Cl)cc2F)nc(Nc2ccc([N+](=O)[O-])cc2C(=O)N[Dy])n1 | sEH | 0 |
215,527,545 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cn1 | COc1ncc(N)cn1 | COc1ncc(Nc2nc(Nc3ccc(Cl)cn3)nc(Nc3cccc([N+](=O)[O-])c3C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
224,266,515 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCCC2=O)cc1 | NCc1ccccc1N1CCOCC1 | O=C(N[Dy])c1sc(Nc2nc(NCc3ccccc3N3CCOCC3)nc(Nc3ccc(N4CCCC4=O)cc3)n2)nc1C(F)(F)F | BRD4 | 0 |
63,030,082 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Nc1ccc(N2CCOCC2)cn1 | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | Cc1cc(CNc2nc(Nc3ccc(N4CCOCC4)cn3)nc(N[C@H](Cc3cn(C)c4ccccc34)C(=O)N[Dy])n2)ccc1Oc1ccc(Cl)cc1Cl | HSA | 0 |
270,541,019 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ccc1N | CC1(CN)CCC2(CC1)OCCO2 | Cc1cc(F)ccc1Nc1nc(NCC2(C)CCC3(CC2)OCCO3)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1 | sEH | 0 |
292,141,289 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | Cc1cccc2oc(CCN)nc12.Cl.Cl | Cc1cccc2oc(CCNc3nc(NC[C@@H]4OCCN(C)[C@H]4c4cnn(C)c4)nc(N4C[C@@H](O)C[C@@H]4C(=O)N[Dy])n3)nc12 | sEH | 0 |
7,641,152 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | C=CCOCCCN | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | C=CCC[C@@H](Nc1nc(NCCCOCC=C)nc(Nc2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)n1)C(=O)N[Dy] | sEH | 0 |
103,235,144 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | Cn1cc(C2(CN)CCCO2)cn1 | Cn1cc(C2(CNc3nc(NCc4cccnc4N4CCC(C(N)=O)CC4)nc(N[C@@H](Cc4ccccc4F)C(=O)N[Dy])n3)CCCO2)cn1 | sEH | 0 |
121,042,920 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOCCCN | Cl.Cl.Cn1cncc1CN | CCOCCCNc1nc(NCc2cncn2C)nc(N[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | BRD4 | 0 |
140,042,622 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCF | Nc1nc(Cl)c(C=O)c(Cl)n1 | O=Cc1c(Cl)nc(Nc2nc(NCCCCF)nc(Nc3c(C(=O)O)cccc3C(=O)N[Dy])n2)nc1Cl | BRD4 | 0 |
20,262,478 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1cnc(Cl)s1 | CC(C)(C)c1cc(N)n[nH]1 | CCC(C)C(Nc1nc(NCc2cnc(Cl)s2)nc(Nc2cc(C(C)(C)C)[nH]n2)n1)C(=O)N[Dy] | HSA | 0 |
94,190,119 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | CC(=O)c1ccc(N)c(F)c1 | CC(=O)c1ccc(Nc2nc(NCc3cccc(-n4ccnn4)c3)nc(N[C@@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)c(F)c1 | HSA | 0 |
207,554,244 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCOC1 | CNC(=O)COCCN.Cl | CNC(=O)COCCNc1nc(NCC2(F)CCOC2)nc(Nc2cccc(-c3cccc(C(=O)N[Dy])c3)c2O)n1 | BRD4 | 0 |
59,509,814 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cc(O)ccn1 | NCCc1nccc(C2CC2)n1 | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NCCc2nccc(C3CC3)n2)nc(Nc2cc(O)ccn2)n1 | sEH | 0 |
91,807,590 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1nc(Cl)ncc1N | Cl.Cl.Cn1cncc1CN | COc1nc(Cl)ncc1Nc1nc(NCc2cncn2C)nc(N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N[Dy])n1 | BRD4 | 0 |
102,868,092 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC(=O)Nc1nccs1 | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(NCC(=O)Nc4nccs4)nc(N[C@@H](Cc4ccccc4F)C(=O)N[Dy])n3)n2n1 | BRD4 | 0 |
288,626,324 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | Cl.NCCCNC(=O)C1CCC1 | O=C(NCCCNc1nc(Nc2cccnc2[N+](=O)[O-])nc(N2C3CCCCC3C[C@@H]2C(=O)N[Dy])n1)C1CCC1 | sEH | 0 |
145,198,723 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ncccc1N | Cn1c(=O)cc(N)[nH]c1=O | COc1ncccc1Nc1nc(Nc2cc(=O)n(C)c(=O)[nH]2)nc(Nc2c(Cl)cc(Cl)nc2C(=O)N[Dy])n1 | HSA | 0 |
3,807,634 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.N#Cc1ccc(CN)nc1 | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCc2ccc(C#N)cn2)nc(NC[C@@H]2CCO[C@@H]2c2nc(C3CC3)no2)n1 | HSA | 0 |
156,200,617 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(NCc2c(C)nn(-c3ccccc3C)c2C)nc(Nc2cc(-n3cccn3)ccc2C(=O)N[Dy])n1 | HSA | 0 |
112,029,778 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c([N+](=O)[O-])c1 | Nc1cccc(F)n1 | O=C(N[Dy])[C@@H](Nc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)nc(Nc2cccc(F)n2)n1)C1CC1 | HSA | 0 |
125,633,049 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | Nc1cncnc1 | Cc1cc(C)nc(Nc2nc(Nc3cncnc3)nc(N[C@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)n1 | BRD4 | 0 |
224,766,541 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1F | COc1ncc(N)cn1 | COc1ncc(Nc2nc(Nc3cccc(F)c3C)nc(Nc3nc(Cl)ccc3C(=O)N[Dy])n2)cn1 | HSA | 0 |
2,042,857 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)C(O)CCC2 | Cc1nn(CCN)c(C)c1Cl | C#CC[C@@H](Nc1nc(NCCn2nc(C)c(Cl)c2C)nc(Nc2ccc3c(c2)C(O)CCC3)n1)C(=O)N[Dy] | HSA | 0 |
61,630,340 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOCC(F)F | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | Cc1cn(-c2cc(Nc3nc(NCCOCC(F)F)nc(N[C@H](CC(=O)N[Dy])c4ccccc4C)n3)cc(C(F)(F)F)c2)cn1 | sEH | 0 |
168,961,345 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | Nc1cc(=O)[nH]c(=S)[nH]1 | CCC(CNc1nc(Nc2cc(=O)[nH]c(=S)[nH]2)nc(Nc2cc(Cl)ccc2C(=O)N[Dy])n1)Oc1ccccc1C | HSA | 0 |
153,408,362 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cccc2)cc1 | Cn1ccc2cc(N)ccc21 | Cn1ccc2cc(Nc3nc(Nc4ccc(-n5cccc5)cc4)nc(Nc4c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c4I)n3)ccc21 | sEH | 0 |
207,312,279 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)Nc1cccc(N)c1 | Nc1ccc(F)c([N+](=O)[O-])c1 | CS(=O)(=O)Nc1cccc(Nc2nc(Nc3ccc(F)c([N+](=O)[O-])c3)nc(Nc3cccc(-c4cccc(C(=O)N[Dy])c4)c3O)n2)c1 | BRD4 | 0 |
170,473,625 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2cnccc2s1 | Nc1ccsc1.O=C(O)C(=O)O | O=C(N[Dy])c1nc(Cl)cc(Nc2nc(NCc3nc4cnccc4s3)nc(Nc3ccsc3)n2)c1Cl | sEH | 0 |
176,532,652 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1ocnc1CN.Cl | CCC1COCCN1CCN.Cl.Cl | CCC1COCCN1CCNc1nc(NCc2ncoc2C(C)(C)C)nc(Nc2cc(I)ccc2C(=O)N[Dy])n1 | HSA | 0 |
120,504,294 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | CS(=O)C1(CN)CCC1 | CS(=O)C1(CNc2nc(NCc3nnc(-c4ccncc4)[nH]3)nc(N[C@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)CCC1 | BRD4 | 0 |
288,313,264 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cn1ccnc1N | Nc1nc(Cl)c(C=O)c(Cl)n1 | Cn1ccnc1Nc1nc(Nc2nc(Cl)c(C=O)c(Cl)n2)nc(N2C3CCCCC3C[C@@H]2C(=O)N[Dy])n1 | HSA | 0 |
92,702,053 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ccc(O)c(N)c1 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | CCOC(=O)c1ccc(O)c(Nc2nc(NCCc3c[nH]c4cc(Cl)ccc34)nc(N[C@@H](Cc3ccc(Br)cc3)C(=O)N[Dy])n2)c1 | HSA | 0 |
9,333,983 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCOCC(F)F | CN(C)C1(CN)CCSC1 | C=CC[C@@H](Nc1nc(NCCOCC(F)F)nc(NCC2(N(C)C)CCSC2)n1)C(=O)N[Dy] | sEH | 0 |
31,506,316 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Nc1cccnc1[N+](=O)[O-] | CC(C)(C)c1nnc(CN)s1.Cl | COc1cc(C(=O)N[Dy])c(Nc2nc(NCc3nnc(C(C)(C)C)s3)nc(Nc3cccnc3[N+](=O)[O-])n2)cn1 | HSA | 0 |
161,578,557 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(=O)oc2cc(N)ccc12 | Nc1nc(OCc2ccccc2)c2nc[nH]c2n1 | Cc1cc(=O)oc2cc(Nc3nc(Nc4nc(OCc5ccccc5)c5nc[nH]c5n4)nc(Nc4cc(Br)cnc4C(=O)N[Dy])n3)ccc12 | BRD4 | 0 |
273,027,525 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cocn1 | Nc1ncnc2[nH]cnc12 | O=C(C[C@H](Cc1cccs1)Nc1nc(NCc2cocn2)nc(Nc2ncnc3[nH]cnc23)n1)N[Dy] | BRD4 | 0 |
158,455,973 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | COC(=O)c1cccc(N)n1 | COC(=O)c1cccc(Nc2nc(NCCn3cnc4ccsc4c3=O)nc(Nc3cc(Br)c(F)cc3C(=O)N[Dy])n2)n1 | sEH | 0 |
279,189,339 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1OCCCCN | Cl.NCc1noc(C2CCOCC2)n1 | COc1ccccc1OCCCCNc1nc(NCc2noc(C3CCOCC3)n2)nc(N2CCCC[C@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
261,072,628 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Cn1cncc1C(CN)N1CCCC1 | Nc1nc(Cl)c(C=O)c(Cl)n1 | Cn1cncc1C(CNc1nc(Nc2nc(Cl)c(C=O)c(Cl)n2)nc(N[C@H](CC(=O)N[Dy])c2cccs2)n1)N1CCCC1 | HSA | 0 |
253,420,369 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cscc1C(F)(F)F | Nc1nccs1 | O=C(C[C@@H](Cc1ccccc1Cl)Nc1nc(NCc2cscc2C(F)(F)F)nc(Nc2nccs2)n1)N[Dy] | HSA | 0 |
157,997,723 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | Cc1nc(CN)ccc1C(C)O.Cl.Cl | Cc1nc(CNc2nc(Nc3ccc(C(C)(C)C#N)cc3)nc(Nc3cc(Br)c(F)cc3C(=O)N[Dy])n2)ccc1C(C)O | sEH | 0 |
106,243,991 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCOC1 | Cl.NCCn1cnc2sccc2c1=O | O=C(N[Dy])[C@H](Cc1cccs1)Nc1nc(NCCn2cnc3sccc3c2=O)nc(NCC2CCCOC2)n1 | sEH | 0 |
258,429,655 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | COCc1ccc(N)cc1 | Nc1ccc(F)cc1F | COCc1ccc(Nc2nc(Nc3ccc(F)cc3F)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)cc1 | HSA | 0 |
282,238,688 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(O)(CN)CN1CCOCC1 | Nc1cnc(Cl)c(Cl)c1 | CC(O)(CNc1nc(Nc2cnc(Cl)c(Cl)c2)nc(N2CSC[C@H]2C(=O)N[Dy])n1)CN1CCOCC1 | sEH | 0 |
184,153,343 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | Nc1nc(Cl)c2cn[nH]c2n1 | CC(C)(C)OC(=O)N1CCN(c2ccccc2Nc2nc(Nc3ccc(C(=O)N[Dy])c(Cl)c3)nc(Nc3nc(Cl)c4cn[nH]c4n3)n2)CC1 | sEH | 0 |
159,043,362 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1CO | Nc1nc2cc(Br)ccn2n1 | O=C(N[Dy])c1cc(F)c(Br)cc1Nc1nc(Nc2nc3cc(Br)ccn3n2)nc(Nc2ncccc2CO)n1 | BRD4 | 0 |
52,465,570 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(Cl)ccc1N | Nc1ccnc(Cl)c1 | COC(=O)c1cc(Cl)ccc1Nc1nc(Nc2ccnc(Cl)c2)nc(Nc2c(C)cc(Cl)cc2C(=O)N[Dy])n1 | HSA | 0 |
207,322,777 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | CSCc1nnc(CN)[nH]1.Cl | Cl.Cl.NCc1cc(=O)nc[nH]1 | CSCc1nnc(CNc2nc(NCc3cc(=O)nc[nH]3)nc(Nc3cccc(-c4cccc(C(=O)N[Dy])c4)c3O)n2)[nH]1 | HSA | 0 |
193,443,258 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC[C@@H]1NC(=O)NC1=O | Cl.NCc1cocn1 | O=C1NC(=O)[C@H](CCCNc2nc(NCc3cocn3)nc(Nc3ccc(C(=O)N[Dy])cc3OC(F)(F)F)n2)N1 | BRD4 | 0 |
60,404,000 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.Cl.NCCn1cc(C2CC2)nn1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(NCCn2cc(C3CC3)nn2)nc(Nc2cccc(C)c2C(=O)N[Dy])n1 | sEH | 0 |
114,841,066 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(N)c(C#N)c1C | Cc1ccc(CN)n1C | Cc1sc(Nc2nc(NCc3ccc(C)n3C)nc(N[C@H](C(=O)N[Dy])c3ccsc3)n2)c(C#N)c1C | HSA | 0 |
22,946,158 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CN)C(C)(C)O1 | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(NCC3CC(C)(C)OC3(C)C)nc(Nc3cc(OC)c(C(=O)N[Dy])cc3S(=O)(=O)CC)n2)n[nH]1 | HSA | 0 |
62,478,925 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Cc1cc(N)on1 | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | Cc1cc(Nc2nc(Nc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)nc(N[C@H](Cc3cn(C)c4ccccc34)C(=O)N[Dy])n2)on1 | HSA | 0 |
55,992,563 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cc1cnc(N)s1 | Nc1nnn[nH]1 | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(Nc3nnn[nH]3)nc(Nc3ncc(C)s3)n2)cc1 | sEH | 0 |
79,244,748 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | COc1ncc(N)cn1 | COc1ncc(Nc2nc(NCc3cc(-c4ccccc4)[nH]n3)nc(NC3(C(=O)N[Dy])CCCCC3)n2)cn1 | BRD4 | 0 |
55,690,741 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CCOc1ccnc(N)c1 | Cc1cc(O)ccc1N | CCOc1ccnc(Nc2nc(Nc3ccc(O)cc3C)nc(NC(CC(=O)N[Dy])c3ccc(C)cc3)n2)c1 | HSA | 0 |
195,164,749 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | CN1CC(CCN)CC1=O | Cl.Cl.Cn1cncc1CN | CN1CC(CCNc2nc(NCc3cncn3C)nc(Nc3ccc(C(=O)N[Dy])nc3)n2)CC1=O | HSA | 0 |
203,901,645 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | COC(=O)c1ccc(N)cc1O | CNC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)OC)c(O)c3)nc(Nc3ccc([N+](=O)[O-])c(C(=O)N[Dy])c3)n2)cc1F | BRD4 | 0 |
218,348,311 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(C)c(CN)c1Br.Cl | Nc1nc(-c2ccccc2Cl)cs1 | Cc1sc(C)c(CNc2nc(Nc3ccnc(C(=O)N[Dy])c3)nc(Nc3nc(-c4ccccc4Cl)cs3)n2)c1Br | HSA | 0 |
48,934,030 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1cccc2ocnc12 | Cn1ccnc1N | Cc1cc(Br)c(Nc2nc(Nc3cccc4ocnc34)nc(Nc3nccn3C)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
51,454,225 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COc1cc(N)cc(OC)c1 | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | COc1cc(Nc2nc(NC[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@H]34)nc(Nc3c(C)cc(C)cc3C(=O)N[Dy])n2)cc(OC)c1 | HSA | 0 |
232,150,876 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | Cl.NCc1nnc2c(=O)[nH]ccn12 | CCC(CNc1nc(NCc2nnc3c(=O)[nH]ccn23)nc(N2CCCC2C(=O)N[Dy])n1)Oc1ccccc1C | HSA | 0 |
121,498,338 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOC2(CCOCC2)C1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCC2CCOC3(CCOCC3)C2)nc(N[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | BRD4 | 0 |
246,520,244 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ncccc1N | Cl.Nc1cc(O)ccn1 | COc1ncccc1Nc1nc(Nc2cc(O)ccn2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2)n1 | sEH | 0 |
274,164,399 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | Cl.Cl.NCc1cn[nH]c1 | N#Cc1ccc(Nc2nc(NCc3cn[nH]c3)nc(N[C@@H](CC(=O)N[Dy])c3ccc(F)cc3)n2)c([N+](=O)[O-])c1 | BRD4 | 0 |
112,077,134 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | Cn1nccc1CN | Cn1nccc1CNc1nc(Nc2ccc3c(c2)CCCC3=O)nc(N[C@H](C(=O)N[Dy])C2CC2)n1 | sEH | 0 |
253,291,355 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.N#CC1(NC(=O)CN)CC1 | Cc1c(CN)oc2ccc(F)cc12.Cl | Cc1c(CNc2nc(NCC(=O)NC3(C#N)CC3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccccc3Cl)n2)oc2ccc(F)cc12 | sEH | 0 |
77,680,022 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | Nc1ccc(OC(F)(F)F)c(Cl)c1 | CSc1ccc(CNc2nc(Nc3ccc(OC(F)(F)F)c(Cl)c3)nc(NC3(C(=O)N[Dy])CCCC3)n2)cc1C#N | sEH | 0 |
118,924,597 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | Cc1nnsc1CN | COC(=O)c1cc(Nc2nc(NCc3snnc3C)nc(N[C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[Dy])n2)ccc1F | HSA | 0 |
280,042,460 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)c1nnc([C@H]2C[C@H](CN)[C@H](O)C2)[nH]1 | Cl.NCCNC(=O)c1ccn[nH]1 | CC(C)c1nnc([C@H]2C[C@H](CNc3nc(NCCNC(=O)c4ccn[nH]4)nc(N4CCC[C@H]4C(=O)N[Dy])n3)[C@H](O)C2)[nH]1 | sEH | 0 |
96,169,651 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ncc(N)cn1 | Cc1nnc(N)o1 | COc1ncc(Nc2nc(Nc3nnc(C)o3)nc(N[C@@H](Cc3ccc(Cl)cc3Cl)C(=O)N[Dy])n2)cn1 | HSA | 0 |
222,207,184 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | COCc1ccc(N)cc1 | COCc1ccc(Nc2nc(Nc3cnccc3C(=O)N[Dy])nc(Nc3nc(Cl)ccc3Cl)n2)cc1 | HSA | 0 |
276,145,287 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | Cl.NCC(F)(F)C(N)=O | NC(=O)C(F)(F)CNc1nc(NCc2cnsc2)nc(N2CCC[C@@H]2CC(=O)N[Dy])n1 | BRD4 | 0 |
140,788,230 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | COC(=O)c1ccc(N)cc1C | COC(=O)c1ccc(Nc2nc(Nc3ccnc(OC)c3)nc(Nc3c(C(=O)N[Dy])cnn3-c3ccc(F)cc3)n2)cc1C | BRD4 | 0 |
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