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 |
|---|---|---|---|---|---|---|
56,372,298 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | NCc1ccc2[nH]ccc2c1 | Nc1ccnc(Cl)n1 | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCc3ccc4[nH]ccc4c3)nc(Nc3ccnc(Cl)n3)n2)cc1 | BRD4 | 0 |
214,839,820 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(CN)CC(N)=O.Cl | CC1(C)CC(CN)C(C)(C)O1 | COC(CNc1nc(NCC2CC(C)(C)OC2(C)C)nc(Nc2cccc([N+](=O)[O-])c2C(=O)N[Dy])n1)CC(N)=O | HSA | 0 |
98,248,026 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1occc1N | Cc1cc(Cl)ncc1N | COC(=O)c1occc1Nc1nc(Nc2cnc(Cl)cc2C)nc(N[C@@H](Cc2ccc(F)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
236,030,477 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1Cl | Cl.Cl.NCC(O)c1ccncc1 | N#Cc1cc(Nc2nc(NCC(O)c3ccncc3)nc(N3Cc4ccccc4C3C(=O)N[Dy])n2)ccc1Cl | sEH | 0 |
94,806,931 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | CSCc1nnc(CN)[nH]1.Cl | CSCc1nnc(CNc2nc(Nc3cccc(S(=O)(=O)NC(C)(C)C)c3)nc(N[C@@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)[nH]1 | HSA | 0 |
110,083,043 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | CC(CN)N1CCC1 | NCc1ccsc1Br | CC(CNc1nc(NCc2ccsc2Br)nc(N[C@@H]2CC[C@H](C(=O)N[Dy])C2)n1)N1CCC1 | sEH | 0 |
206,107,278 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnccc1N | Cl.NCc1cc(Br)no1 | COC(=O)c1cnccc1Nc1nc(NCc2cc(Br)no2)nc(Nc2ccc3cc(C(=O)N[Dy])ccc3c2)n1 | BRD4 | 0 |
280,791,500 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | CCN(CCCN)S(C)(=O)=O | CCN(CCCNc1nc(NCc2c[nH]c3ccccc23)nc(N2CCC[C@H]2C(=O)N[Dy])n1)S(C)(=O)=O | sEH | 0 |
142,149,341 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccn1-c1ccccc1 | Nc1ccccc1-c1nnn[nH]1 | O=C(N[Dy])c1cnn(CCO)c1Nc1nc(NCc2nccn2-c2ccccc2)nc(Nc2ccccc2-c2nnn[nH]2)n1 | sEH | 0 |
155,789,283 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1noc2ccc(F)cc12 | NCc1sncc1Br | O=C(N[Dy])c1cccc(OC(F)(F)F)c1Nc1nc(NCc2sncc2Br)nc(Nc2noc3ccc(F)cc23)n1 | BRD4 | 0 |
144,673,756 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | CS(=O)(=O)NC(=O)CCN.Cl | CS(=O)(=O)NC(=O)CCNc1nc(Nc2cc(F)c(F)cc2[N+](=O)[O-])nc(Nc2c(Cl)c(Cl)nc(C(=O)N[Dy])c2Cl)n1 | HSA | 0 |
253,782,560 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cncnc1 | N#Cc1cnc2c(C#N)cnn2c1N | N#Cc1cnc2c(C#N)cnn2c1Nc1nc(Nc2cncnc2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccccc2Cl)n1 | sEH | 0 |
196,061,691 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ncc1Cl | COC(=O)c1nccnc1N | COC(=O)c1nccnc1Nc1nc(Nc2ccc(C(=O)N[Dy])nc2)nc(Nc2nc(Cl)ncc2Cl)n1 | BRD4 | 0 |
68,822,282 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COC(=O)c1cc(OC)c(OC)cc1N | N#Cc1nc[nH]c1N | COC(=O)c1cc(OC)c(OC)cc1Nc1nc(Nc2[nH]cnc2C#N)nc(N[C@@H](CC(=O)N[Dy])c2ccc(C#N)cc2)n1 | sEH | 0 |
284,895,835 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NC1CCC1 | Nc1cc[nH]c(=O)n1 | O=C(CNc1nc(Nc2cc[nH]c(=O)n2)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1)NC1CCC1 | HSA | 0 |
244,689,396 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | Cl.NCC1CC2CC1C1CC21 | NC(=O)c1cc(CNc2nc(NCC3CC4CC3C3CC43)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n2)ccn1 | BRD4 | 0 |
87,309,820 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(c2ccc(N)cc2F)CC1 | Cn1ccc(S(=O)(=O)NCCN)c1 | CN1CCN(c2ccc(Nc3nc(NCCNS(=O)(=O)c4ccn(C)c4)nc(N[C@@H](C/C=C/c4ccccc4)C(=O)N[Dy])n3)cc2F)CC1 | HSA | 0 |
141,649,849 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1ccc(N)c(F)c1 | CN1CC(CN)CC1=O | CC(=O)c1ccc(Nc2nc(NCC3CC(=O)N(C)C3)nc(Nc3c(C(=O)N[Dy])cnn3CCO)n2)c(F)c1 | HSA | 0 |
28,754,603 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1csc(N)n1 | Cc1cccc2sc(N)nc12 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(Nc2nc(C)cs2)nc(Nc2nc3c(C)cccc3s2)n1 | sEH | 0 |
129,691,971 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)c1nnc([C@H]2C[C@H](CN)[C@H](O)C2)[nH]1 | Nc1nc(-c2ccc(Cl)cc2)cs1 | CC(C)c1nnc([C@H]2C[C@H](CNc3nc(Nc4nc(-c5ccc(Cl)cc5)cs4)nc(N[C@H]4CCC[C@@H]4C(=O)N[Dy])n3)[C@H](O)C2)[nH]1 | BRD4 | 0 |
11,186,751 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COc1cnc(N)nc1 | NCc1cccc(C(=O)N2CCCC2)c1 | COc1cnc(Nc2nc(NCc3cccc(C(=O)N4CCCC4)c3)nc(N[C@@H](Cc3ccc(C(C)=O)cc3)C(=O)N[Dy])n2)nc1 | BRD4 | 0 |
207,820,410 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | NCCC(=O)NCc1ccncc1 | O=C(CCNc1nc(NCc2ccccc2CS(=O)(=O)N2CCOCC2)nc(Nc2cccc(-c3cccc(C(=O)N[Dy])c3)c2O)n1)NCc1ccncc1 | BRD4 | 0 |
42,178,897 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | NCCN1CC[C@@H](O)C1 | Cl.NCCn1cnc2sccc2c1=O | CS(=O)(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCCN3CC[C@@H](O)C3)nc(NCCn3cnc4sccc4c3=O)n2)c1 | HSA | 0 |
46,423,813 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2ccccc2o1 | NCCS(=O)Cc1ccccc1 | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(NCCS(=O)Cc2ccccc2)nc(NCc2nc3ccccc3o2)n1 | HSA | 0 |
37,923,136 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1ccc(-c2cnco2)cc1 | NCc1cnn(Cc2ccccc2)c1 | COc1ccc([C@H](Nc2nc(NCc3cnn(Cc4ccccc4)c3)nc(Nc3ccc(-c4cnco4)cc3)n2)C(=O)N[Dy])cc1 | HSA | 0 |
18,502,975 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ncccc1F | CCn1nccc1CN | CCn1nccc1CNc1nc(Nc2ncccc2F)nc(NC(CC(C)C)C(=O)N[Dy])n1 | HSA | 0 |
136,915,385 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CCOC1 | Cl.Cl.NCc1cc(Br)cc2cccnc12 | O=C(N[Dy])c1cc(Cl)c(Br)c(F)c1Nc1nc(NCc2cc(Br)cc3cccnc23)nc(NCC2(CO)CCOC2)n1 | sEH | 0 |
246,361,372 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CN(CCN)C1CCOCC1 | Nc1c(O)ncnc1O | CN(CCNc1nc(Nc2c(O)ncnc2O)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2)n1)C1CCOCC1 | HSA | 0 |
98,465,322 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | Cl.NCc1cscc1C(F)(F)F | Cc1ccncc1Nc1nc(NCc2cscc2C(F)(F)F)nc(N[C@@H](Cc2ccc(F)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
187,136,989 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | NCc1cn(C(F)F)c2ccccc12 | Cc1cc(N)cnc1Br | Cc1cc(Nc2nc(NCc3cn(C(F)F)c4ccccc34)nc(Nc3ccc(C(=O)N[Dy])c([N+](=O)[O-])c3)n2)cnc1Br | HSA | 0 |
228,937,421 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CC2(CCC1CN)CC2.Cl.Cl | Cc1ccc(CN)c(Cl)n1 | Cc1ccc(CNc2nc(NCC3CCC4(CC4)CN3C)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)c(Cl)n1 | sEH | 0 |
55,644,267 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CC1=CCN(CCN)CC1.Cl.Cl | COc1ccc(N)cc1Cl.Cl | COc1ccc(Nc2nc(NCCN3CC=C(C)CC3)nc(NC(CC(=O)N[Dy])c3ccc(C)cc3)n2)cc1Cl | BRD4 | 0 |
160,701,057 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCCCC1 | COc1ccc(N)cn1 | COc1ccc(Nc2nc(NCC3(F)CCCCC3)nc(Nc3cc(Br)ccc3C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
257,425,095 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | CS(=O)(=O)c1ccc(N)cc1 | N#Cc1cncnc1N | CS(=O)(=O)c1ccc(Nc2nc(Nc3ncncc3C#N)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)cc1 | BRD4 | 0 |
17,077,429 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC1(CO)CCOC1 | NCc1cn2cc(Cl)ccc2n1 | CC(C)(C)OCC(Nc1nc(NCc2cn3cc(Cl)ccc3n2)nc(NCC2(CO)CCOC2)n1)C(=O)N[Dy] | HSA | 0 |
96,707,359 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1c2c(cc3c1CCC3)CCC2 | CC(CN)Cn1cccn1 | CC(CNc1nc(Nc2c3c(cc4c2CCC4)CCC3)nc(N[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)N[Dy])n1)Cn1cccn1 | HSA | 0 |
151,263,072 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1 | CC(C)(CN)CCS(C)(=O)=O.Cl | CC(C)(CCS(C)(=O)=O)CNc1nc(Nc2ccc(N3CCC(N4CCOCC4)CC3)cc2)nc(Nc2c(F)ccc(Br)c2C(=O)N[Dy])n1 | BRD4 | 0 |
256,761,821 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | NCC1(Cc2ccccc2)CC1 | Nc1nc(OCc2ccccc2)c2nc[nH]c2n1 | O=C(C[C@@H](Nc1nc(NCC2(Cc3ccccc3)CC2)nc(Nc2nc(OCc3ccccc3)c3nc[nH]c3n2)n1)c1ccc(C(F)(F)F)cc1)N[Dy] | sEH | 0 |
156,746,267 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | Cc1cc(Cl)ncc1N | Cc1cc(Cl)ncc1Nc1nc(Nc2ccc3c(c2)CCC3=O)nc(Nc2cc(-n3cccn3)ccc2C(=O)N[Dy])n1 | sEH | 0 |
102,135,594 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCNc3nc(NCc4ccccc4CS(=O)(=O)N4CCOCC4)nc(N[C@@H](Cc4ccc([N+](=O)[O-])cc4)C(=O)N[Dy])n3)n2)cc1 | BRD4 | 0 |
292,864,180 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cccc2)cc1 | CC(CCN)S(C)=O | CC(CCNc1nc(Nc2ccc(-n3cccc3)cc2)nc(N2C[C@@H](O)C[C@@H]2C(=O)N[Dy])n1)S(C)=O | HSA | 0 |
270,382,024 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnccc1N | Cl.NCC1C=CCC1 | COC(=O)c1cnccc1Nc1nc(NCC2C=CCC2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1 | HSA | 0 |
26,029,086 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | Nc1ccc2nccnc2c1Br | Nc1cc[nH]c(=O)c1 | CN(c1nc(Nc2cc[nH]c(=O)c2)nc(Nc2ccc3nccnc3c2Br)n1)[C@@H](CC1CCCCC1)C(=O)N[Dy] | BRD4 | 0 |
58,285,716 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.NCC(=O)NC1CCC1 | Nc1c(F)cccc1F | Cc1ccc(Nc2nc(NCC(=O)NC3CCC3)nc(Nc3c(F)cccc3F)n2)c(C(=O)N[Dy])c1 | BRD4 | 0 |
100,422,891 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cscc1N.Cl | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(Nc2cscc2C(=O)OC)nc(N[C@@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
97,854,726 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cc1F | COC(=O)c1sccc1N | COC(=O)c1sccc1Nc1nc(Nc2ccc(Cl)cc2F)nc(N[C@@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | BRD4 | 0 |
140,473,200 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | Nc1n[nH]c2ncccc12 | O=C(O)c1cccc(C(=O)N[Dy])c1Nc1nc(Nc2cncc(Cl)n2)nc(Nc2n[nH]c3ncccc23)n1 | BRD4 | 0 |
86,285,722 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | COCOCCCN | COc1ccc2nnc(CN)n2n1 | COCOCCCNc1nc(NCc2nnc3ccc(OC)nn23)nc(N[C@@H](C(=O)N[Dy])C2CCCCC2)n1 | HSA | 0 |
65,401,871 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | N#Cc1cnn(-c2ccccc2)c1N | CC(C)(C)OC(=O)N1Cc2c(Nc3nc(Nc4c(C#N)cnn4-c4ccccc4)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(C#N)cc4)n3)n[nH]c2C1(C)C | sEH | 0 |
43,184,397 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | NCC1(C2CC2)CCCO1 | CSc1ncc(Nc2nc(NC[C@@H]3C[C@H](F)CN3Cc3ccnn3C)nc(NCC3(C4CC4)CCCO3)n2)c(C(=O)N[Dy])n1 | BRD4 | 0 |
133,429,375 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccc2[nH]ccc12 | CC(CN)c1nccs1 | CC(CNc1nc(NCc2nccc3[nH]ccc23)nc(Nc2c(Br)cc(C(=O)N[Dy])cc2Br)n1)c1nccs1 | HSA | 0 |
132,673,702 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | Nc1nccs1 | O=C(N[Dy])[C@H]1CC[C@H](Nc2nc(Nc3cc(Cl)c(F)c(Cl)c3)nc(Nc3nccs3)n2)CC1 | HSA | 0 |
44,264,647 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cn1ccc2cc(N)ccc21 | Cc1ccc(C)c(CN)n1 | Cc1ccc(C)c(CNc2nc(Nc3ccc4c(ccn4C)c3)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc3ccccc3)n2)n1 | HSA | 0 |
43,173,026 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | Cn1cc(C2(CN)CCCO2)cn1 | Cn1ncc(C#N)c1N | CSc1ncc(Nc2nc(NCC3(c4cnn(C)c4)CCCO3)nc(Nc3c(C#N)cnn3C)n2)c(C(=O)N[Dy])n1 | sEH | 0 |
294,241,663 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC1=CCN(CCN)CC1.Cl.Cl | Nc1cnc(Cl)nc1 | CC1=CCN(CCNc2nc(Nc3cnc(Cl)nc3)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)CC1 | HSA | 0 |
190,969,906 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)Nc1cccc(N)c1 | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(Nc3cccc(NS(C)(=O)=O)c3)nc(Nc3ccc(C(=O)N[Dy])cc3F)n2)n1 | HSA | 0 |
180,992,000 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(C)c1nc(Cl)c(CN)s1.Cl.Cl | Cl.Cl.N=C(N)CCCN | CN(C)c1nc(Cl)c(CNc2nc(NC(=N)CCCN)nc(Nc3ccc(Br)cc3C(=O)N[Dy])n2)s1 | sEH | 0 |
44,713,543 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | Nc1ccc(Cl)cn1 | CC(C)Cn1cnc2c(Nc3nc(Nc4ccc(Cl)cn4)nc(N4CCC[C@@]4(C)C(=O)N[Dy])n3)nc3ccccc3c21 | HSA | 0 |
280,070,066 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC1(CN)CCC2(CC1)OCCO2 | NCc1noc2c1COCC2 | CC1(CNc2nc(NCc3noc4c3COCC4)nc(N3CCC[C@H]3C(=O)N[Dy])n2)CCC2(CC1)OCCO2 | sEH | 0 |
68,313,087 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | NCCC1CCOC1 | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(NCCC4CCOC4)nc(Nc4ccc(C#N)cc4C(=O)N[Dy])n3)sc2c1 | BRD4 | 0 |
177,439,254 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(Nc3ccc([N+](=O)[O-])cn3)nc(Nc3cc(I)ccc3C(=O)N[Dy])n2)n[nH]1 | BRD4 | 0 |
198,750,664 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1(c2ccncc2)CC1 | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | O=C(N[Dy])c1cc(Cl)ccc1Nc1nc(NCC2(c3ccncc3)CC2)nc(Nc2nc3cc([N+](=O)[O-])ccc3[nH]2)n1 | HSA | 0 |
77,873,571 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncc[nH]1 | Nc1nc(Br)cn2ccnc12 | O=C(N[Dy])C1(Nc2nc(NCc3ncc[nH]3)nc(Nc3nc(Br)cn4ccnc34)n2)CCCC1 | BRD4 | 0 |
7,234,440 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | Nc1nc(=O)[nH]cc1Br | C=CCC(Nc1nc(NC[C@@H]2C[C@H](F)CN2Cc2ccnn2C)nc(Nc2nc(=O)[nH]cc2Br)n1)C(=O)N[Dy] | BRD4 | 0 |
124,606,039 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cccnc1NC(=O)CCN.Cl.Cl | Cc1ccc(N)c(Cl)n1 | Cc1ccc(Nc2nc(NCCC(=O)Nc3ncccc3C)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)c(Cl)n1 | HSA | 0 |
186,699,906 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(O)c(CN)n1.Cl.Cl | Nc1ccc(Cl)cc1F | Cc1ccc(O)c(CNc2nc(Nc3ccc(C(=O)N[Dy])c([N+](=O)[O-])c3)nc(Nc3ccc(Cl)cc3F)n2)n1 | BRD4 | 0 |
267,928,377 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1Cl | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(Nc3ccncc3Cl)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)c1C | BRD4 | 0 |
31,038,447 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Cl.N#CC1(NC(=O)CN)CC1 | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1c[nH]c(C(=O)OC)c1Nc1nc(NCC(=O)NC2(C#N)CC2)nc(Nc2cnc(OC)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
174,968,383 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | Nc1cccc(N2CCOCC2)c1 | NC(=O)c1cc(CNc2nc(Nc3cccc(N4CCOCC4)c3)nc(Nc3cc(F)cc(F)c3C(=O)N[Dy])n2)ccn1 | HSA | 0 |
245,939,127 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)n1 | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | CN1CCN(Cc2ccc(Nc3nc(NCc4cccc(C(F)(F)F)n4)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(Cl)c(Cl)c4)n3)cc2C(F)(F)F)CC1 | BRD4 | 0 |
30,553,397 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | CC(C)c1nnc([C@H]2C[C@H](CN)[C@H](O)C2)[nH]1 | NCC1CCC(C(F)F)CC1 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCC3CCC(C(F)F)CC3)nc(NC[C@H]3C[C@H](c4nnc(C(C)C)[nH]4)C[C@H]3O)n2)cn1 | sEH | 0 |
142,116,606 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc(=O)nc[nH]1 | COC(=O)c1cnccc1N | COC(=O)c1cnccc1Nc1nc(NCc2cc(=O)nc[nH]2)nc(Nc2c(C(=O)N[Dy])cnn2CCO)n1 | BRD4 | 0 |
92,975,300 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncn1 | Nc1ncnc2[nH]ncc12 | Cc1cc(Nc2nc(Nc3ncnc4[nH]ncc34)nc(N[C@@H](Cc3ccc(Br)cc3)C(=O)N[Dy])n2)ncn1 | sEH | 0 |
257,360,256 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | COc1cc(F)c(Cl)cc1N | Nc1cc(Cl)ccn1 | COc1cc(F)c(Cl)cc1Nc1nc(Nc2cc(Cl)ccn2)nc(N[C@H](CC(=O)N[Dy])c2ccc(Cl)cc2)n1 | BRD4 | 0 |
289,380,139 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ncon1 | NCc1ccsc1Br | O=C(N[Dy])[C@H]1CCCCN1c1nc(NCc2ncon2)nc(NCc2ccsc2Br)n1 | HSA | 0 |
95,216,497 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ncc(N)cc1Br | Cc1ccc(N)c(Cl)n1 | Cc1ccc(Nc2nc(Nc3cnc(C)c(Br)c3)nc(N[C@@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)c(Cl)n1 | HSA | 0 |
224,868,818 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ncc(N)cc1Br | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | Cc1ncc(Nc2nc(NC[C@H]3CC(=O)N(C)[C@@H]3c3cnn(C)c3C)nc(Nc3nc(Cl)ccc3C(=O)N[Dy])n2)cc1Br | sEH | 0 |
251,668,045 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | C#Cc1ccc(N)cc1 | CCC#CCN | C#Cc1ccc(Nc2nc(NCC#CCC)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(F)c3)n2)cc1 | HSA | 0 |
18,399,139 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2cn[nH]c2c1 | Nc1cncc(F)c1 | CC(C)CC(Nc1nc(Nc2cncc(F)c2)nc(Nc2ccc3cn[nH]c3c2)n1)C(=O)N[Dy] | HSA | 0 |
95,817,762 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(C2CC2)cs1 | NCC1CCCn2ccnc21 | O=C(N[Dy])[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCC2CCCn3ccnc32)nc(Nc2nc(C3CC3)cs2)n1 | BRD4 | 0 |
20,325,204 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | N#Cc1ccnc(N)c1 | COc1cc(C)c(N)cn1 | CCC(C)C(Nc1nc(Nc2cc(C#N)ccn2)nc(Nc2cnc(OC)cc2C)n1)C(=O)N[Dy] | BRD4 | 0 |
285,979,371 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.N#Cc1ccc(CN)nc1 | C=C(C)COCCN.Cl | C=C(C)COCCNc1nc(NCc2ccc(C#N)cn2)nc(N2Cc3ccccc3C[C@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
140,256,491 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | Cc1[nH][nH]c(=O)c1CCN | Cc1[nH][nH]c(=O)c1CCNc1nc(NCc2ccc3[nH]ccc3c2)nc(Nc2c(C(=O)O)cccc2C(=O)N[Dy])n1 | sEH | 0 |
71,707,256 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Nc1ccc(C(=O)N2CCOCC2)cc1 | Cc1cc(O)ccc1N | Cc1cc(O)ccc1Nc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)nc(N[C@@H](CCC(=O)OC2CCCCC2)C(=O)N[Dy])n1 | sEH | 0 |
26,940,104 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1c(Br)cncc1Br | Cl.NCc1cnc(Cl)s1 | COC(=O)CC(Nc1nc(NCc2cnc(Cl)s2)nc(NCc2c(Br)cncc2Br)n1)C(=O)N[Dy] | sEH | 0 |
78,964,909 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncccc1F | NCCN1CCCOCC1 | O=C(N[Dy])C1(Nc2nc(NCCN3CCCOCC3)nc(NCc3ncccc3F)n2)CCCCC1 | HSA | 0 |
82,994,868 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nccnc1N | NCc1cc2c(s1)CCSC2 | COC(=O)c1nccnc1Nc1nc(NCc2cc3c(s2)CCSC3)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | BRD4 | 0 |
208,530,379 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ncccc1N | CCC(CN)Oc1ccccc1C.Cl | CCC(CNc1nc(Nc2cccnc2C)nc(Nc2cccc(Br)c2C(=O)N[Dy])n1)Oc1ccccc1C | HSA | 0 |
146,829,882 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccc1CO | CN(C)C(=O)C1CCC(CN)O1.Cl | CN(C)C(=O)C1CCC(CNc2nc(Nc3cc(Br)ccc3CO)nc(Nc3c(Cl)cc(F)cc3C(=O)N[Dy])n2)O1 | BRD4 | 0 |
262,382,748 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1F | Cl.Cl.NCCn1cc(C2CC2)nn1 | O=C(C[C@@H]1CCCN1c1nc(NCCn2cc(C3CC3)nn2)nc(Nc2ccc(F)cc2F)n1)N[Dy] | BRD4 | 0 |
176,772,033 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc([N+](=O)[O-])c(N)n1 | Nc1nc(Cl)c2cc[nH]c2n1 | COc1ccc([N+](=O)[O-])c(Nc2nc(Nc3nc(Cl)c4cc[nH]c4n3)nc(Nc3cc(I)ccc3C(=O)N[Dy])n2)n1 | BRD4 | 0 |
75,369,131 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | COC(=O)c1cncc(Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(NC3(C(=O)N[Dy])CC3)n2)c1 | sEH | 0 |
43,359,982 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | Nc1cc(F)ccn1 | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(Nc4cc(F)ccn4)nc(Nc4cnc(SC)nc4C(=O)N[Dy])n3)sc2c1 | HSA | 0 |
248,241,899 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(O)cn1 | Nc1nc(C2CC2)cs1 | O=C(C[C@@H](Cc1ccc(Cl)cc1Cl)Nc1nc(Nc2ccc(O)cn2)nc(Nc2nc(C3CC3)cs2)n1)N[Dy] | sEH | 0 |
194,493,636 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2CC1C1CC21 | COC(C)(CCN)OC | COC(C)(CCNc1nc(NCC2CC3CC2C2CC32)nc(Nc2ccc(C(=O)N[Dy])cn2)n1)OC | BRD4 | 0 |
258,231,419 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | N#CC1=C(N)CCC1 | CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(NC3=C(C#N)CCC3)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)c1 | sEH | 0 |
294,340,682 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cc(N)ccc1F | Nc1ccc(F)cc1CO | COC(=O)c1cc(Nc2nc(Nc3ccc(F)cc3CO)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)ccc1F | sEH | 0 |
173,982,494 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCCCC(F)(F)C1 | NCc1ccc(F)nc1 | O=C(N[Dy])c1cc(F)c(F)cc1Nc1nc(NCc2ccc(F)nc2)nc(NCC2CCCCC(F)(F)C2)n1 | sEH | 0 |
163,943,409 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc2n1CCOCC2 | Cc1c(N)cccc1F | Cc1c(F)cccc1Nc1nc(NCc2nnc3n2CCOCC3)nc(Nc2cc(C(=O)N[Dy])ccc2Br)n1 | BRD4 | 0 |
3,906,979 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | COc1cc2nc(Cl)nc(N)c2cc1OC | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NC[C@H]2CC[C@H](C(N)=O)CC2)nc(Nc2nc(Cl)nc3cc(OC)c(OC)cc23)n1 | HSA | 0 |
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