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 |
|---|---|---|---|---|---|---|
192,245,003 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | Cl.Cl.Cn1cncc1CN | Cn1cncc1CNc1nc(NCc2ccc(-n3cncn3)cc2)nc(Nc2ccc(C(=O)N[Dy])cc2O)n1 | sEH | 1 |
248,183,082 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3Cl)n2)cc1 | BRD4 | 1 |
16,860,955 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1nccc2[nH]ccc12 | Cl.Cl.NCc1cncc(F)c1 | CC(C)(C)OCC(Nc1nc(NCc2cncc(F)c2)nc(NCc2nccc3[nH]ccc23)n1)C(=O)N[Dy] | HSA | 1 |
19,474,173 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)CCC2=O | Cc1cc(CN)c(C)s1 | Cc1cc(CNc2nc(Nc3ccc4c(c3)CCC4=O)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)c(C)s1 | BRD4 | 1 |
122,398,518 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)ccc1N | Nc1nnn[nH]1 | Cc1cc(O)ccc1Nc1nc(Nc2nnn[nH]2)nc(N[C@H](Cc2ccc(Cl)cc2)C(=O)N[Dy])n1 | BRD4 | 1 |
82,232,222 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc2n1CCOCC2 | COc1ccc(Cl)c(N)c1.Cl | COc1ccc(Cl)c(Nc2nc(NCc3nnc4n3CCOCC4)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
16,527,873 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1ccc(N)cc1OC | COC(=O)c1ccc(N)cc1OC | COC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)OC)c(OC)c3)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
102,070,193 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | NCc1sncc1Br | O=C(N[Dy])[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCc2sncc2Br)nc(NCC2CCC(C(F)F)CC2)n1 | sEH | 1 |
293,721,233 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3ccnc(C(N)=O)c3)nc(N3Cc4ccccc4C[C@@H]3C(=O)N[Dy])n2)n1 | sEH | 1 |
81,707,540 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C#CCOc1ccc(CN)cc1.Cl | NCc1cn2cccc(F)c2n1 | C#CCOc1ccc(CNc2nc(NCc3cn4cccc(F)c4n3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1 | sEH | 1 |
195,290,707 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | COc1cc2nc(Cl)nc(N)c2cc1OC | COc1ccc(O)c(Nc2nc(Nc3ccc(C(=O)N[Dy])nc3)nc(Nc3nc(Cl)nc4cc(OC)c(OC)cc34)n2)c1 | HSA | 1 |
206,997,224 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | Cn1ncc(C#N)c1N | Cn1ncc(C#N)c1Nc1nc(Nc2ccc3cc(C(=O)N[Dy])ccc3c2)nc(Nc2nncs2)n1 | sEH | 1 |
131,241,409 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.Cl.NCC1(c2ccncc2)CC1 | O=C(N[Dy])[C@@H]1CC[C@H](Nc2nc(NCc3cncc(F)c3)nc(NCC3(c4ccncc4)CC3)n2)C1 | HSA | 1 |
81,995,057 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccnc(N)n1 | Cc1nnsc1CN | COc1ccnc(Nc2nc(NCc3snnc3C)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
249,994,576 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Br.Br.NCC1CCCN1c1cccnn1 | O=C(C[C@@H](Cc1ccc(I)cc1)Nc1nc(NCc2cncc(F)c2)nc(NCC2CCCN2c2cccnn2)n1)N[Dy] | HSA | 1 |
292,377,726 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(O)c(CN)n1.Cl.Cl | Cl.Cn1cc(N)ccc1=O | Cc1ccc(O)c(CNc2nc(Nc3ccc(=O)n(C)c3)nc(N3C[C@@H](O)C[C@@H]3C(=O)N[Dy])n2)n1 | BRD4 | 1 |
73,261,212 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1Cl.Cl | Cl.Cl.NCc1nc2c(s1)CCC2 | COc1ccc(Nc2nc(NCc3nc4c(s3)CCC4)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)cc1Cl | BRD4 | 1 |
16,851,741 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cnsc1 | COc1ccc(N)cc1[N+](=O)[O-] | COc1ccc(Nc2nc(NCc3cnsc3)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)cc1[N+](=O)[O-] | BRD4 | 1 |
270,920,702 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | Nc1nc2ccc(Cl)cc2s1 | O=C(C[C@H](Cc1ccc(I)cc1)Nc1nc(NCC2(CO)CC3C=CC2C3)nc(Nc2nc3ccc(Cl)cc3s2)n1)N[Dy] | sEH | 1 |
258,442,019 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | COc1cc(C#N)c(F)cc1N | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | COc1cc(C#N)c(F)cc1Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(N[C@H](CC(=O)N[Dy])c2cccc(Cl)c2)n1 | sEH | 1 |
72,671,975 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | O=C(N[Dy])C(CC1CCCCC1)Nc1nc(NCCc2c[nH]c3cc(Cl)ccc23)nc(NCCC2CSC2)n1 | sEH | 1 |
282,168,985 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | O=C(N[Dy])[C@@H]1CCCN1C(=O)[C@@H]1CCCN1c1nc(Nc2nncs2)nc(Nc2n[nH]c3ccc([N+](=O)[O-])cc23)n1 | HSA | 1 |
207,905,467 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Nc1ccncc1Cl | O=C(N[Dy])c1cccc(-c2cccc(Nc3nc(Nc4ccc(Cn5ccnc5)cc4)nc(Nc4ccncc4Cl)n3)c2O)c1 | HSA | 1 |
285,299,838 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]c(=O)[nH]c2c1 | NCc1cccc(N2CCOCC2)c1 | O=C(N[Dy])[C@@H]1Cc2ccc(O)cc2CN1c1nc(NCc2cccc(N3CCOCC3)c2)nc(Nc2ccc3[nH]c(=O)[nH]c3c2)n1 | BRD4 | 1 |
265,713,340 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | NCC1CCCn2ccnc21 | O=C(C[C@H](Cc1ccc(Br)cc1)Nc1nc(NCC2CCCn3ccnc32)nc(Nc2ccc3ncoc3c2)n1)N[Dy] | HSA | 1 |
156,669,435 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1nc2ccccc2[nH]1 | O=C(N[Dy])c1ccc(-n2cccn2)cc1Nc1nc(Nc2nc3ccccc3[nH]2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
244,996,135 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2ccc3c(c2)CNCC3)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1 | HSA | 1 |
55,732,434 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CNC(=O)c1ccc(N)cc1F | Cc1nc(Cl)c(N)c(Cl)n1 | CNC(=O)c1ccc(Nc2nc(Nc3c(Cl)nc(C)nc3Cl)nc(NC(CC(=O)N[Dy])c3ccc(C)cc3)n2)cc1F | BRD4 | 1 |
13,836,288 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC1CCOC1 | Cn1cc(N)cn1 | Cn1cc(Nc2nc(NCCC3CCOC3)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)cn1 | BRD4 | 1 |
82,723,985 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Br)cn1 | NCc1ccc(CN2CCCC2=O)cc1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3ccc(CN4CCCC4=O)cc3)nc(Nc3cnc(Br)cn3)n2)CC1 | sEH | 1 |
253,122,021 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | NCCc1ncc(Br)s1 | Cc1cc(Nc2nc(NCCc3ncc(Br)s3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccccc3Cl)n2)ccc1O | BRD4 | 1 |
83,872,301 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncco1 | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | Cc1cc(C)c(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ncco3)n2)c(=O)[nH]1 | sEH | 1 |
187,410,546 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | CC(=O)Nc1cccc(N)n1 | Cl.Cn1cc(N)ccc1=O | CC(=O)Nc1cccc(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3ccc(=O)n(C)c3)n2)n1 | BRD4 | 1 |
83,288,558 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc2n(n1)CCCO2 | NCC(O)COc1cccc(Cl)c1Cl | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3cc4n(n3)CCCO4)nc(NCC(O)COc3cccc(Cl)c3Cl)n2)CC1 | sEH | 1 |
195,673,702 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1cnc(Cl)nc1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3cnc(Cl)nc3)n2)cn1 | HSA | 1 |
146,860,966 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(Nc3c(Cl)cc(F)cc3C(=O)N[Dy])n2)c1 | HSA | 1 |
265,615,404 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.NCC1(F)CCOC1 | O=C(C[C@H](Cc1ccc(Br)cc1)Nc1nc(NCC2(F)CCOC2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 1 |
74,938,932 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1 | BRD4 | 1 |
163,519,257 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | CCN1CCN(Cc2ccc(N)nc2)CC1 | Cl.Cn1cc(N)ccc1=O | CCN1CCN(Cc2ccc(Nc3nc(Nc4ccc(=O)n(C)c4)nc(Nc4cc(C(=O)N[Dy])ccc4Br)n3)nc2)CC1 | BRD4 | 1 |
44,341,565 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC1CSC1 | CN(C)c1cccnc1CN | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(NCCC2CSC2)nc(NCc2ncccc2N(C)C)n1)C(=O)N[Dy] | sEH | 1 |
190,917,930 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | Cc1cc(CN)cc(Cl)n1.Cl.Cl | COc1ccc(CNc2nc(NCc3cc(C)nc(Cl)c3)nc(Nc3ccc(C(=O)N[Dy])cc3F)n2)c(C)c1OC | BRD4 | 1 |
221,472,863 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | Cl.Cl.NCc1cncc(F)c1 | CS(=O)(=O)NC1CCCC1CNc1nc(NCc2cncc(F)c2)nc(Nc2cnccc2C(=O)N[Dy])n1 | sEH | 1 |
50,621,578 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn[nH]c1 | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(NCc2cn[nH]c2)nc(Nc2ccc(C(=O)N[Dy])cc2C)n1 | HSA | 1 |
199,208,417 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | Cl.NCC1CCCC1 | O=C(N[Dy])c1cc(Cl)ccc1Nc1nc(NCC2CCCC2)nc(Nc2ccc(N3CCC=C(N4CCOCC4)C3=O)cc2)n1 | sEH | 1 |
82,048,340 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)c(N)s1 | Cl.NCc1nc(-c2ccco2)n[nH]1 | Cc1cc(C#N)c(Nc2nc(NCc3nc(-c4ccco4)n[nH]3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)s1 | sEH | 1 |
167,756,362 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1nccc2cccnc12 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | O=C(N[Dy])c1ccc(Cl)c(Nc2nc(Nc3n[nH]c4ccc([N+](=O)[O-])cc34)nc(Nc3nccc4cccnc34)n2)c1 | HSA | 1 |
18,056,613 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | Nc1ccc(F)cc1F | CC(C)CC(Nc1nc(NCCc2c[nH]c3cc(Cl)ccc23)nc(Nc2ccc(F)cc2F)n1)C(=O)N[Dy] | BRD4 | 1 |
44,208,788 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCn1cnnn1 | Cl.Cl.NCc1cncc(F)c1 | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(NCCn2cnnn2)nc(NCc2cncc(F)c2)n1)C(=O)N[Dy] | sEH | 1 |
66,969,071 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Cl.NCc1cncc(F)c1 | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | N#Cc1ccc(C[C@H](Nc2nc(NCc3cncc(F)c3)nc(Nc3n[nH]c4c(Cl)cc([N+](=O)[O-])cc34)n2)C(=O)N[Dy])cc1 | sEH | 1 |
122,161,881 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CC(CCN)CC1=O | NCc1cnc(-c2ccccc2)s1 | CN1CC(CCNc2nc(NCc3cnc(-c4ccccc4)s3)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)CC1=O | BRD4 | 1 |
255,890,760 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1ccc2c(c1)CCC2=O | NCc1cc2c(s1)CCSC2 | O=C(C[C@@H](Nc1nc(NCc2cc3c(s2)CCSC3)nc(Nc2ccc3c(c2)CCC3=O)n1)c1ccc(Br)cc1)N[Dy] | BRD4 | 1 |
124,163,462 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | Cc1cc(CN)c(C)s1 | Cc1cc(CNc2nc(Nc3ncc(F)cn3)nc(N[C@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)c(C)s1 | sEH | 1 |
255,076,251 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | CN(C)c1ncccc1CN.Cl.Cl | COCc1ccccc1CN | COCc1ccccc1CNc1nc(NCc2cccnc2N(C)C)nc(N[C@H](CC(=O)N[Dy])c2ccc(Br)cc2)n1 | BRD4 | 1 |
211,088,512 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3ccccc3CS(=O)(=O)N3CCOCC3)nc(Nc3cccc(C(=O)N[Dy])c3C(=O)O)n2)c1 | HSA | 1 |
127,847,589 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)ccc1N | Nc1ncnc(Cl)c1Cl | Cc1cc(O)ccc1Nc1nc(Nc2ncnc(Cl)c2Cl)nc(N[C@H](Cc2csc3ccccc23)C(=O)N[Dy])n1 | BRD4 | 1 |
238,055,675 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Cl.NCC1(F)CCCCC1 | Cl.NCC1CCC2(CCC2)CO1 | O=C(CC1(CNc2nc(NCC3CCC4(CCC4)CO3)nc(NCC3(F)CCCCC3)n2)CCCCC1)N[Dy] | sEH | 1 |
251,591,095 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccsc1.O=C(O)C(=O)O | NCc1cc2c(s1)CCSC2 | O=C(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCc2cc3c(s2)CCSC3)nc(Nc2ccsc2)n1)N[Dy] | HSA | 1 |
259,558,686 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | COc1ccc(N)cc1OC | Cl.NCCc1cc(Br)c(Br)s1 | COc1ccc(Nc2nc(NCCc3cc(Br)c(Br)s3)nc(N[C@H](CC(=O)N[Dy])c3cccc([N+](=O)[O-])c3)n2)cc1OC | BRD4 | 1 |
82,147,634 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ncccc1N | NCc1cccc(C(=O)N2CCCC2)c1 | Cc1ncccc1Nc1nc(NCc2cccc(C(=O)N3CCCC3)c2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
166,849,827 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | Nc1ccc2c(c1)CNC2=O | CN1CCO[C@@H](CNc2nc(Nc3ccc4c(c3)CNC4=O)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)[C@@H]1c1cnn(C)c1 | BRD4 | 1 |
207,295,916 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | Cl.Cl.NCc1nccn1-c1ccccc1 | COc1cncc(Nc2nc(NCc3nccn3-c3ccccc3)nc(Nc3cccc(-c4cccc(C(=O)N[Dy])c4)c3O)n2)c1 | sEH | 1 |
195,132,839 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(C(=O)N[Dy])nc2)nc(Nc2nc3cc([N+](=O)[O-])ccc3[nH]2)n1 | sEH | 1 |
82,302,122 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | O=C(N[Dy])C1CCC(CNc2nc(NCCCCN3C(=O)c4ccccc4C3=O)nc(NCc3nc4c(F)c(F)ccc4[nH]3)n2)CC1 | sEH | 1 |
82,658,798 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)C(O)CCC2 | Cl.NCC1CCOC2(CCOCC2)C1 | O=C(N[Dy])C1CCC(CNc2nc(NCC3CCOC4(CCOCC4)C3)nc(Nc3ccc4c(c3)C(O)CCC4)n2)CC1 | sEH | 1 |
8,684,530 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ncc(F)cn1 | COc1cc2nc(Cl)nc(N)c2cc1OC | C=CCC[C@@H](Nc1nc(Nc2ncc(F)cn2)nc(Nc2nc(Cl)nc3cc(OC)c(OC)cc23)n1)C(=O)N[Dy] | HSA | 1 |
82,033,565 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)o1.Cl | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(NCc3ccc(SC)o3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)[nH]n1 | sEH | 1 |
82,847,882 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)N1CCC1 | NCc1cccc(C(F)(F)F)c1 | CC(CNc1nc(NCc2cccc(C(F)(F)F)c2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)N1CCC1 | sEH | 1 |
29,481,642 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CCN)C(=O)N1.Cl | CCn1nccc1CN | CCn1nccc1CNc1nc(NCCC2CC(C)(C)NC2=O)nc(Nc2cc(N)c(C(=O)N[Dy])cc2OC)n1 | BRD4 | 1 |
83,560,412 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | NCC1(CO)CCOC1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCC3CSC3)nc(NCC3(CO)CCOC3)n2)CC1 | sEH | 1 |
82,996,559 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1scnc1N | CCn1nccc1CN | CCn1nccc1CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ncsc2C(=O)OC)n1 | sEH | 1 |
44,231,608 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1cnc2n1CCOC2 | COc1cc(C#N)c(F)cc1N | COc1cc(C#N)c(F)cc1Nc1nc(NCc2cnc3n2CCOC3)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc2ccccc2)n1 | HSA | 1 |
109,818,474 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCc1ccc(CN2CCCC2=O)cc1 | O=C(N[Dy])[C@H](Cc1cscn1)Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
82,176,878 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCNC(=O)C1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | O=C1CC(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3(O)C4C5CC6C7C5CC4C7C63)n2)CCN1 | sEH | 1 |
21,331,965 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NC[C@@H]1CCCO1 | Cc1cc(N)ccc1O | CCCCC(Nc1nc(NC[C@@H]2CCCO2)nc(Nc2ccc(O)c(C)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
190,160,235 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | O=C(N[Dy])c1ccc(Nc2nc(NCCC3CCCC3(F)F)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)c(Cl)c1 | BRD4 | 1 |
55,079,126 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCN4C(=O)SC(=Cc5cccs5)C4=O)nc(Nc4cc(C(=O)N[Dy])ccc4C)n3)ccc2[nH]1 | sEH | 1 |
82,271,447 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2(C1)CC2(F)F | Cc1cc([N+](=O)[O-])c(N)cc1Cl | Cc1cc([N+](=O)[O-])c(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3CC4(C3)CC4(F)F)n2)cc1Cl | sEH | 1 |
175,520,473 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1nc2c(s1)COCC2 | CCOC(=O)c1ncccc1Nc1nc(Nc2nc3c(s2)COCC3)nc(Nc2cc(F)ccc2C(=O)N[Dy])n1 | HSA | 1 |
234,052,728 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Nc1ccc(F)c(Cl)c1 | NCCc1ncc(Br)s1 | O=C(N[Dy])C1CCN(c2nc(NCCc3ncc(Br)s3)nc(Nc3ccc(F)c(Cl)c3)n2)C1 | BRD4 | 1 |
199,217,134 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cn1 | NCc1sncc1Br | O=C(N[Dy])c1cc(Cl)ccc1Nc1nc(NCc2sncc2Br)nc(Nc2ccc(N3CCOCC3)cn2)n1 | HSA | 1 |
83,672,966 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | Nc1cc(C(F)(F)F)cnc1Cl | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3cc(C(F)(F)F)cnc3Cl)nc(Nc3cc4cccnc4c4ncccc34)n2)CC1 | sEH | 1 |
81,950,042 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c(Br)cn1 | Cl.NCC(=O)NC1CCC1 | COc1cc(CNc2nc(NCC(=O)NC3CCC3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c(Br)cn1 | sEH | 1 |
199,805,851 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1csc(N)n1 | Nc1cc[nH]n1 | Cc1csc(Nc2nc(Nc3cc[nH]n3)nc(Nc3ccc(Cl)nc3C(=O)N[Dy])n2)n1 | HSA | 1 |
60,410,425 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Nc1[nH]c(=O)ncc1F | Cc1cccc(Nc2nc(NC[C@@H]3CCO[C@H]3c3cn[nH]c3)nc(Nc3[nH]c(=O)ncc3F)n2)c1C(=O)N[Dy] | HSA | 1 |
82,709,162 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1F | NCc1cccc2c1OCO2 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cccc4c3OCO4)nc(Nc3cccnc3F)n2)CC1 | sEH | 1 |
256,289,652 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | COc1ccc(N)cc1Cl.Cl | Cc1ccsc1CN | COc1ccc(Nc2nc(NCc3sccc3C)nc(N[C@H](CC(=O)N[Dy])c3ccc(C(F)(F)F)cc3)n2)cc1Cl | BRD4 | 1 |
176,849,144 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ccc1N | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc(F)cc4C)nc(Nc4cc(I)ccc4C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
277,551,270 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | COc1c(F)cc(N)cc1F | COc1c(F)cc(Nc2nc(NCc3cccnc3N3CCC(C(N)=O)CC3)nc(N3Cc4ccccc4C[C@@H]3CC(=O)N[Dy])n2)cc1F | BRD4 | 1 |
121,793,695 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | Nc1cc2cccnc2c2ncccc12 | O=C(N[Dy])[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(Nc2cc(F)c(F)cc2[N+](=O)[O-])nc(Nc2cc3cccnc3c3ncccc23)n1 | HSA | 1 |
113,550,576 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | Cn1c(N)cc(=O)n(C)c1=O | COc1cc(Nc2nc(Nc3cc(=O)n(C)c(=O)n3C)nc(N[C@H](C(=O)N[Dy])C3CCCCC3)n2)ccn1 | BRD4 | 1 |
8,135,600 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | Nc1ccc(OC(F)F)cc1 | C=CCC[C@@H](Nc1nc(NCc2cncc(F)c2)nc(Nc2ccc(OC(F)F)cc2)n1)C(=O)N[Dy] | sEH | 1 |
127,226,226 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)o1 | BRD4 | 1 |
167,017,693 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cc1c(Br)cncc1CN.Cl.Cl | Cl.NCc1nnc2ncccn12 | Cc1c(Br)cncc1CNc1nc(NCc2nnc3ncccn23)nc(Nc2cc(C(=O)N[Dy])ccc2Cl)n1 | HSA | 1 |
17,663,745 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1c(F)ccc(F)c1CN.Cl | COc1cccc(F)c1CN | COc1cccc(F)c1CNc1nc(NCc2c(F)ccc(F)c2OC)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
16,016,282 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | NCCC1CSC1 | CCOC(=O)c1cncnc1N | CCOC(=O)c1cncnc1Nc1nc(NCCC2CSC2)nc(N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C(=O)N[Dy])n1 | sEH | 1 |
167,641,574 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CC(=O)N2 | Nc1nc[nH]n1 | O=C1Cc2cc(Nc3nc(Nc4nc[nH]n4)nc(Nc4cc(C(=O)N[Dy])ccc4Cl)n3)ccc2N1 | sEH | 1 |
226,637,511 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | Nc1c(O)ncnc1O | CC(C)(C#N)c1ccc(Nc2nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)nc(Nc3c(O)ncnc3O)n2)cc1 | BRD4 | 1 |
35,714,898 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | Nc1cc(Cl)c(O)c(Cl)c1 | Cl.Cn1cc(N)ccc1=O | COc1ccc(C[C@H](Nc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(Nc3ccc(=O)n(C)c3)n2)C(=O)N[Dy])cc1OC | BRD4 | 1 |
261,082,207 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | N#Cc1cc(F)ccc1N | Nc1n[nH]c2cc(F)ccc12 | N#Cc1cc(F)ccc1Nc1nc(Nc2n[nH]c3cc(F)ccc23)nc(N[C@H](CC(=O)N[Dy])c2cccs2)n1 | HSA | 1 |
81,809,402 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCN1CCN(Cc2ccc(N)nc2)CC1 | N#Cc1cccnc1N | CCN1CCN(Cc2ccc(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(Nc4ncccc4C#N)n3)nc2)CC1 | sEH | 1 |
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