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 |
|---|---|---|---|---|---|---|
48,226,717 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COc1cnc(N)cn1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | COc1cnc(Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3c(Br)cc(C)cc3C(=O)N[Dy])n2)cn1 | HSA | 0 |
73,229,045 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | COc1nc(Br)ccc1N | COc1nc(Br)ccc1Nc1nc(NCc2c(F)ccc(F)c2OC)nc(NC(CCc2ccccc2)C(=O)N[Dy])n1 | sEH | 0 |
23,547,146 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | Cl.Cl.NCC1CCN(C(N)=O)C1 | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NCc2nnc(-c3ccncc3)[nH]2)nc(NCC2CCN(C(N)=O)C2)n1 | sEH | 0 |
108,196,752 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | CCOC(=O)c1c(C)csc1N | CCOC(=O)c1c(C)csc1Nc1nc(Nc2c(C)cc(C)cc2[N+](=O)[O-])nc(N[C@@H](Cc2csc3ccccc23)C(=O)N[Dy])n1 | BRD4 | 0 |
166,609,271 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1Cl | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | O=C1CCC(N2C(=O)c3cccc(Nc4nc(Nc5ccncc5Cl)nc(Nc5cc(C(=O)N[Dy])ccc5C(F)(F)F)n4)c3C2=O)C(=O)N1 | sEH | 0 |
181,887,792 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccccc2Cl)cs1 | N#Cc1ccc2nc(N)sc2c1 | N#Cc1ccc2nc(Nc3nc(Nc4nc(-c5ccccc5Cl)cs4)nc(Nc4ccc(Br)cc4C(=O)N[Dy])n3)sc2c1 | BRD4 | 0 |
224,055,760 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccccc1N | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | N#Cc1ccccc1Nc1nc(NC[C@@H]2CCO[C@@H]2c2nc(C3CC3)no2)nc(Nc2nc(C(F)(F)F)c(C(=O)N[Dy])s2)n1 | HSA | 0 |
207,047,572 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | Cl.Cn1cc(CN)c(=O)[nH]c1=O | CC(C)Cn1cnc2c(Nc3nc(NCc4cn(C)c(=O)[nH]c4=O)nc(Nc4cccc(-c5cccc(C(=O)N[Dy])c5)c4O)n3)nc3ccccc3c21 | HSA | 0 |
2,006,113 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(F)cn1 | COc1nc(C)nc(N)n1 | C#CC[C@@H](Nc1nc(Nc2ccc(F)cn2)nc(Nc2nc(C)nc(OC)n2)n1)C(=O)N[Dy] | HSA | 0 |
259,056,823 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Nc1cc(Cl)c([N+](=O)[O-])cn1 | NCc1cnc(-c2ccccc2)o1 | O=C(C[C@@H](Nc1nc(NCc2cnc(-c3ccccc3)o2)nc(Nc2cc(Cl)c([N+](=O)[O-])cn2)n1)c1cccc(Cl)c1)N[Dy] | HSA | 0 |
50,011,897 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2[nH]ccc12 | COC(=O)c1scnc1N | COC(=O)c1scnc1Nc1nc(Nc2c(C)cc(Br)cc2C(=O)N[Dy])nc(Nc2cccc3[nH]ccc23)n1 | HSA | 0 |
280,121,894 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCS(=O)(=O)N1CC(CN)C1.Cl | Cl.Cl.NCCNC(=O)c1cnccn1 | CCS(=O)(=O)N1CC(CNc2nc(NCCNC(=O)c3cnccn3)nc(N3CCC[C@H]3C(=O)N[Dy])n2)C1 | sEH | 0 |
73,787,188 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | Nc1ccc2c(c1)CCCC2=O | O=C1CCCc2cc(Nc3nc(NC[C@@H]4C[C@@H]5C=C[C@H]4C5)nc(NC(CCc4ccccc4)C(=O)N[Dy])n3)ccc21 | HSA | 0 |
275,252,073 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | N#Cc1cc(N)ccc1F | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | N#Cc1cc(Nc2nc(Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nc(N[C@@H](CC(=O)N[Dy])c3cccc(Cl)c3Cl)n2)ccc1F | BRD4 | 0 |
72,706,225 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | Nc1cc(F)ccn1 | O=C(N[Dy])C(CC1CCCCC1)Nc1nc(NCc2c[nH]c3ccccc23)nc(Nc2cc(F)ccn2)n1 | HSA | 0 |
200,221,130 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccc1CO | Cl.NCCNC(=O)c1ccn[nH]1 | O=C(NCCNc1nc(Nc2cc(Br)ccc2CO)nc(Nc2ccc(Cl)nc2C(=O)N[Dy])n1)c1ccn[nH]1 | sEH | 0 |
165,727,757 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | CCS(=O)CCN.Cl | Cc1ccc(CN)c(OC2CCOC2)c1 | CCS(=O)CCNc1nc(NCc2ccc(C)cc2OC2CCOC2)nc(Nc2cc(C(=O)N[Dy])ccc2C(F)(F)F)n1 | sEH | 0 |
271,070,462 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2ncc[nH]2)cc1 | Cc1csc(N)n1 | Cc1csc(Nc2nc(Nc3ccc(-c4ncc[nH]4)cc3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)n1 | sEH | 0 |
244,632,295 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | O=C(C[C@@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCCCCN2C(=O)c3ccccc3C2=O)nc(NCC2CCN(c3ccc(Br)cc3)C2)n1)N[Dy] | HSA | 0 |
4,236,567 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cn[nH]c2c1 | CC1Cc2cc(CN)ccc2O1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCc2ccc3c(c2)CC(C)O3)nc(Nc2ccc3cn[nH]c3c2)n1 | BRD4 | 0 |
139,694,462 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)c(Cl)cc1N | Cc1ccnc(N)c1 | COc1cc(F)c(Cl)cc1Nc1nc(Nc2cc(C)ccn2)nc(Nc2c(C(=O)O)cccc2C(=O)N[Dy])n1 | sEH | 0 |
131,094,066 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | CS(=O)(=O)c1ccc(N)cc1 | Cc1cc(Nc2nc(Nc3ccc(S(C)(=O)=O)cc3)nc(N[C@H]3CC[C@@H](C(=O)N[Dy])C3)n2)ccc1Cl | BRD4 | 0 |
261,243,406 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Nc1cc(Cl)nnc1Cl | Cc1cnc(CN)o1.Cl | Cc1cnc(CNc2nc(Nc3cc(Cl)nnc3Cl)nc(N[C@H](CC(=O)N[Dy])c3cccs3)n2)o1 | HSA | 0 |
137,000,880 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1N1CCOCC1 | NCCN1CCCOCC1 | O=C(N[Dy])c1cc(Cl)c(Br)c(F)c1Nc1nc(NCCN2CCCOCC2)nc(NCc2ccccc2N2CCOCC2)n1 | BRD4 | 0 |
169,959,534 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | C#Cc1ccc(N)cc1 | Cl.Nc1ncns1 | C#Cc1ccc(Nc2nc(Nc3ncns3)nc(Nc3cc(Cl)nc(C(=O)N[Dy])c3Cl)n2)cc1 | BRD4 | 0 |
29,615,594 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1scnc1N | Cc1cc(CN)c(C)[nH]1 | COC(=O)c1scnc1Nc1nc(NCc2cc(C)[nH]c2C)nc(Nc2cc(N)c(C(=O)N[Dy])cc2OC)n1 | sEH | 0 |
199,336,063 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(-c2ccccc2)s1 | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(Nc2ncc(-c3ccccc3)s2)nc(Nc2ccc(Cl)cc2C(=O)N[Dy])n1 | HSA | 0 |
122,307,403 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)nc1 | N#Cc1cccc(N)n1 | COc1cnc(Nc2nc(Nc3cccc(C#N)n3)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)nc1 | HSA | 0 |
242,479,223 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | Cl.NCCOc1ccc(F)c(F)c1 | NCCC1CCOC1 | O=C(COc1cccc(-c2csc(Nc3nc(NCCOc4ccc(F)c(F)c4)nc(NCCC4CCOC4)n3)n2)c1)N[Dy] | sEH | 0 |
101,890,579 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | O=C(N[Dy])[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCC2CCN(c3ccc(Br)cc3)C2)nc(NCC2(c3ccc(Cl)cc3Cl)CCCC2)n1 | HSA | 0 |
2,079,953 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | Cc1cc(N)n(C(C)C)n1 | C#CC[C@@H](Nc1nc(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nc(Nc2cc(C)nn2C(C)C)n1)C(=O)N[Dy] | sEH | 0 |
116,153,681 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cc(O)ccn1 | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | O=C(N[Dy])[C@@H](CC1CCCC1)Nc1nc(NCC2(c3ccc(Cl)cc3Cl)CCCC2)nc(Nc2cc(O)ccn2)n1 | sEH | 0 |
166,673,089 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Br | COC(=O)c1nccnc1N | COC(=O)c1nccnc1Nc1nc(Nc2cc(C(=O)N[Dy])ccc2C(F)(F)F)nc(Nc2nccnc2Br)n1 | HSA | 0 |
233,929,207 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | NCCNC(=O)c1cccnc1 | Nc1cc(CO)ccn1 | O=C(NCCNc1nc(Nc2cc(CO)ccn2)nc(N2CCC(C(=O)N[Dy])C2)n1)c1cccnc1 | HSA | 0 |
124,218,071 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1ccc(N)c(F)c1 | Nc1nc2c(s1)COCC2 | CC(=O)c1ccc(Nc2nc(Nc3nc4c(s3)COCC4)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)c(F)c1 | sEH | 0 |
242,139,888 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | COc1cccc(N)c1F | Cl.Cl.NCC#Cc1cccnc1 | COc1cccc(Nc2nc(NCC#Cc3cccnc3)nc(Nc3nc(-c4cccc(OCC(=O)N[Dy])c4)cs3)n2)c1F | BRD4 | 0 |
29,465,877 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)N1CCC1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCc2ccc(O)c3ncccc23)nc(NCC(C)N2CCC2)n1 | BRD4 | 0 |
125,168,930 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | NCCC1CCOC1 | O=C(N[Dy])[C@@H](Cc1ccc(I)cc1)Nc1nc(NCCC2CCOC2)nc(Nc2ccc3ncoc3c2)n1 | sEH | 0 |
260,619,545 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | COc1cc(C#N)c(F)cc1N | Cl.Cn1cc(N)ccc1=O | COc1cc(C#N)c(F)cc1Nc1nc(Nc2ccc(=O)n(C)c2)nc(N[C@H](CC(=O)N[Dy])c2cccs2)n1 | sEH | 0 |
71,483,102 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Cl.NCc1nc2ccccc2c(=O)[nH]1 | Cl.Cl.NCC#Cc1cccnc1 | O=C(CC[C@H](Nc1nc(NCC#Cc2cccnc2)nc(NCc2nc3ccccc3c(=O)[nH]2)n1)C(=O)N[Dy])OC1CCCCC1 | sEH | 0 |
287,551,989 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cc1Cl | Cl.NC1CCC(=O)CC1 | O=C1CCC(Nc2nc(Nc3cnc(Cl)cc3Cl)nc(N3c4ccccc4C[C@H]3C(=O)N[Dy])n2)CC1 | BRD4 | 0 |
123,009,029 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ncccc12 | CC1CC(CN)C(C)O1 | CC1CC(CNc2nc(Nc3cccc4ncccc34)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)C(C)O1 | sEH | 0 |
64,617,654 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | Nc1ccc2nccn2c1 | Cc1c([C@@H]2[C@@H](CNc3nc(Nc4ccc5nccn5c4)nc(N[C@H](Cc4ccc(C#N)cc4)C(=O)N[Dy])n3)CC(=O)N2C)cnn1C | BRD4 | 0 |
148,490,667 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)o1.Cl | Nc1cc(CO)ccn1 | CSc1ccc(CNc2nc(Nc3cc(CO)ccn3)nc(Nc3c(F)cc(Br)cc3C(=O)N[Dy])n2)o1 | BRD4 | 0 |
202,965,767 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSCc1nnc(CN)[nH]1.Cl | Nc1ncccc1C=O | CSCc1nnc(CNc2nc(Nc3ccc(I)cc3C(=O)N[Dy])nc(Nc3ncccc3C=O)n2)[nH]1 | sEH | 0 |
210,885,535 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccno1 | CC(C)(C)c1ocnc1CN.Cl | CC(C)(C)c1ocnc1CNc1nc(NCCNC(=O)c2ccno2)nc(Nc2cccc(C(=O)N[Dy])c2C(=O)O)n1 | HSA | 0 |
220,952,615 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.NCC(=O)NCc1ccncc1 | O=C(CNc1nc(Nc2cncc(C(=O)N[Dy])n2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)NCc1ccncc1 | sEH | 0 |
100,536,401 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | Nc1nc2ccc(Cl)cc2s1 | CS(=O)(=O)NC1CCCC1CNc1nc(Nc2nc3ccc(Cl)cc3s2)nc(N[C@@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | sEH | 0 |
70,535,168 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | NCc1cc(F)cc(F)c1 | Nc1nccs1 | N#Cc1cccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCc3cc(F)cc(F)c3)nc(Nc3nccs3)n2)c1 | sEH | 0 |
291,808,672 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)nc1 | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | O=C(N[Dy])[C@H]1COCCN1c1nc(NCc2nnc(C3CCOC3)[nH]2)nc(Nc2ccc(F)nc2)n1 | HSA | 0 |
61,142,193 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCSC1CCC1(O)CN | Cc1sc(CN)nc1C(C)C | CCSC1CCC1(O)CNc1nc(NCc2nc(C(C)C)c(C)s2)nc(N[C@H](CC(=O)N[Dy])c2ccccc2C)n1 | BRD4 | 0 |
30,462,235 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(F)cc(F)n1 | Nc1nc(F)nc2nc[nH]c12 | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(Nc2nc(F)cc(F)n2)nc(Nc2nc(F)nc3nc[nH]c23)n1 | HSA | 0 |
259,828,526 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Cl.N#Cc1ccc(CN)nc1 | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(NCc2ccc(C#N)cn2)nc(N[C@H](CC(=O)N[Dy])c2cccc([N+](=O)[O-])c2)n1 | sEH | 0 |
90,859,758 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ncccc1N | Nc1ncccc1C=O | Cc1ncccc1Nc1nc(Nc2ncccc2C=O)nc(N[C@@H](Cc2c(F)c(F)c(F)c(F)c2F)C(=O)N[Dy])n1 | BRD4 | 0 |
172,876,286 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CC1 | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1Nc1nc(NCC2(O)CC2)nc(Nc2cc(F)c(Br)cc2C(=O)N[Dy])n1 | sEH | 0 |
99,215,976 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(F)CCN(CCN)C1.Cl.Cl | Cl.NCCN1CCCS1(=O)=O | CC1(F)CCN(CCNc2nc(NCCN3CCCS3(=O)=O)nc(N[C@@H](Cc3ccc(F)cc3F)C(=O)N[Dy])n2)C1 | BRD4 | 0 |
67,563,198 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | C=CCOC(C)CN | COC(=O)c1scc(C)c1N | C=CCOC(C)CNc1nc(Nc2ccc(C#N)cc2C(=O)N[Dy])nc(Nc2c(C)csc2C(=O)OC)n1 | BRD4 | 0 |
78,391,941 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccnc2)cs1 | Cl.NCC1CCCC1 | O=C(N[Dy])C1(Nc2nc(NCC3CCCC3)nc(Nc3nc(-c4cccnc4)cs3)n2)CCCC1 | BRD4 | 0 |
259,538,835 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | COc1cc(F)ccc1N | CN(C)C1(CN)CCSC1 | COc1cc(F)ccc1Nc1nc(NCC2(N(C)C)CCSC2)nc(N[C@H](CC(=O)N[Dy])c2cccc([N+](=O)[O-])c2)n1 | BRD4 | 0 |
292,725,977 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(OCCO)CCC1 | NCC12CCCC(CO1)C2 | O=C(N[Dy])[C@H]1C[C@H](O)CN1c1nc(NCC2(OCCO)CCC2)nc(NCC23CCCC(CO2)C3)n1 | sEH | 0 |
252,450,436 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC[C@@H]1COC[C@H]1O | Cl.Cl.NCCNC(=O)c1cnccn1 | O=C(C[C@@H](Cc1cccc(F)c1)Nc1nc(NCCNC(=O)c2cnccn2)nc(NCC[C@@H]2COC[C@H]2O)n1)N[Dy] | HSA | 0 |
86,002,261 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(F)cc2)cs1 | Cc1cc(N)cc(F)c1 | Cc1cc(F)cc(Nc2nc(Nc3nc(-c4ccc(F)cc4)cs3)nc(N[C@@H](C(=O)N[Dy])C3CCCC3)n2)c1 | HSA | 0 |
165,337,019 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1OC(F)F | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(NCc3cccnc3OC(F)F)nc(Nc3cc(C(=O)N[Dy])ccc3C(=O)O)n2)[nH]n1 | sEH | 0 |
31,127,158 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | NCCN1CC2CCC1C2 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCCN3CC4CCC3C4)nc(NCCS(=O)(=O)c3ccc(Cl)cc3)n2)cn1 | HSA | 0 |
138,199,206 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cn1 | CCOC(=O)c1cccnc1N | CCOC(=O)c1cccnc1Nc1nc(Nc2ccc(N3CCOCC3)cn2)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2F)n1 | BRD4 | 0 |
250,714,709 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CN(C)c1nc(Cl)c(CN)s1.Cl.Cl | CC1CN(c2cc(CN)ccn2)CCO1 | CC1CN(c2cc(CNc3nc(NCc4sc(N(C)C)nc4Cl)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc([N+](=O)[O-])cc4)n3)ccn2)CCO1 | sEH | 0 |
27,331,668 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | CCN(CCCN)S(C)(=O)=O | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | CCN(CCCNc1nc(NCc2cn3cc(Br)ccc3n2)nc(Nc2cc(C(=O)OC)ccc2C(=O)N[Dy])n1)S(C)(=O)=O | BRD4 | 0 |
216,710,638 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | CN1CC2(CCC1CN)CC2.Cl.Cl | CN1CC2(CCC1CNc1nc(Nc3ccccc3C(=O)c3ccccc3C(=O)N[Dy])nc(Nc3cccc4cnccc34)n1)CC2 | HSA | 0 |
68,297,019 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | NCC12CC=CC(C1)OC2 | Cl.NCC1CCOCC12CCCC2 | N#Cc1ccc(Nc2nc(NCC3CCOCC34CCCC4)nc(NCC34CC=CC(C3)OC4)n2)c(C(=O)N[Dy])c1 | BRD4 | 0 |
160,001,146 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(Br)c1 | Nc1ccc2cc(Br)ccc2c1 | O=C(N[Dy])c1cc(Br)cc(Nc2nc(Nc3ccc([N+](=O)[O-])c(Br)c3)nc(Nc3ccc4cc(Br)ccc4c3)n2)c1 | HSA | 0 |
264,467,727 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | Nc1cc(Cl)c([N+](=O)[O-])cn1 | O=C(C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc(NCc2ccccc2CS(=O)(=O)N2CCOCC2)nc(Nc2cc(Cl)c([N+](=O)[O-])cn2)n1)N[Dy] | BRD4 | 0 |
115,739,513 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(Cl)c(N)c1.Cl | NCc1nc2ccccc2s1 | COc1ccc(Cl)c(Nc2nc(NCc3nc4ccccc4s3)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)c1 | sEH | 0 |
138,663,446 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)CC1(CN)CCOCC1.Cl | Cl.NCc1nc(-c2ccco2)n[nH]1 | CS(=O)(=O)CC1(CNc2nc(NCc3nc(-c4ccco4)n[nH]3)nc(Nc3c(C(=O)N[Dy])ccc4ccccc34)n2)CCOCC1 | sEH | 0 |
174,637,514 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSCc1nnc(CN)[nH]1.Cl | Nc1ccc(Br)c(F)n1 | CSCc1nnc(CNc2nc(Nc3ccc(Br)c(F)n3)nc(Nc3cc(F)cc(F)c3C(=O)N[Dy])n2)[nH]1 | sEH | 0 |
55,035,755 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(CC(N)=O)CO1 | CN1CCN(C(=O)CCN)CC1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCCC(=O)N2CCN(C)CC2)nc(NCC2CC(CC(N)=O)CO2)n1 | sEH | 0 |
15,404,224 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | CN1CCN(C(=O)CN)CC1 | Nc1cc(Br)ccn1 | CN1CCN(C(=O)CNc2nc(Nc3cc(Br)ccn3)nc(N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C(=O)N[Dy])n2)CC1 | HSA | 0 |
42,524,003 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | CC(C)(C)c1nnc(CN)s1.Cl | COC1(CN)CCOC1.Cl | COC1(CNc2nc(NCc3nnc(C(C)(C)C)s3)nc(Nc3cnc(SC)nc3C(=O)N[Dy])n2)CCOC1 | sEH | 0 |
228,555,115 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccc1F | Cn1ccnc1N | Cn1ccnc1Nc1nc(Nc2nc3ncc(CNc4ccc(C(=O)N[Dy])cc4)nc3c(=O)[nH]2)nc(Nc2cc(Cl)ccc2F)n1 | HSA | 0 |
145,360,552 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(C(N)=O)C1 | Cc1cc(N)n[nH]1 | Cc1cc(Nc2nc(NCC3CCN(C(N)=O)C3)nc(Nc3c(Cl)cc(Cl)nc3C(=O)N[Dy])n2)n[nH]1 | HSA | 0 |
141,043,065 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | Cl.NCCc1ccno1 | O=C(N[Dy])c1cnn(-c2ccc(F)cc2)c1Nc1nc(NCCc2ccno2)nc(NCc2cn3cc(Br)ccc3n2)n1 | BRD4 | 0 |
57,703,965 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1ncc(Cl)c(Cl)n1 | CCOC(=O)c1cccnc1N | CCOC(=O)c1cccnc1Nc1nc(Nc2ncc(Cl)c(Cl)n2)nc(N[C@@H](Cc2ccc(C)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
184,108,353 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Br | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | O=C(N[Dy])c1ccc(Nc2nc(NCC3(c4ccc5c(c4)OCO5)CCCCC3)nc(Nc3nccnc3Br)n2)cc1C(F)(F)F | BRD4 | 0 |
130,352,847 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)cc1 | Nc1nc2nc[nH]c2c(=O)[nH]1 | N#Cc1ccc(Nc2nc(Nc3nc4nc[nH]c4c(=O)[nH]3)nc(N[C@H]3CCC[C@@H]3C(=O)N[Dy])n2)cc1 | BRD4 | 0 |
201,720,735 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | CNC(=O)c1cc(Oc2ccc(Nc3nc(NCc4ccc(OC)c(CN5CCOCC5)c4)nc(Nc4ccc(F)cc4C(=O)N[Dy])n3)cc2)ccn1 | BRD4 | 0 |
257,759,094 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | Nc1ccc(Cl)cc1F | O=C(C[C@@H](Nc1nc(NCc2ccc(-c3c[nH]c(=O)[nH]c3=O)cc2)nc(Nc2ccc(Cl)cc2F)n1)c1ccc(Cl)cc1)N[Dy] | BRD4 | 0 |
58,032,749 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COc1cnc(N)cn1 | CS(=O)(=O)c1ccc(N)cc1 | COc1cnc(Nc2nc(Nc3ccc(S(C)(=O)=O)cc3)nc(Nc3ccc(C)cc3C(=O)N[Dy])n2)cn1 | sEH | 0 |
188,597,290 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | CCOC(CN)CN(C)C | N#Cc1nc[nH]c1N | CCOC(CNc1nc(Nc2ccc(C(=O)N[Dy])cc2C(F)(F)F)nc(Nc2[nH]cnc2C#N)n1)CN(C)C | HSA | 0 |
209,873,792 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cn1cncc1C(CN)N1CCCC1 | NCC1CSCCN1Cc1ccccc1 | Cn1cncc1C(CNc1nc(NCC2CSCCN2Cc2ccccc2)nc(Nc2cccc(C(=O)N[Dy])c2)n1)N1CCCC1 | sEH | 0 |
117,647,161 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncncc1Br | Cc1sc(C)c(CN)c1Br.Cl | Cc1sc(C)c(CNc2nc(Nc3ncncc3Br)nc(N[C@H](CCC3CCCCC3)C(=O)N[Dy])n2)c1Br | HSA | 0 |
168,446,103 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ncon1 | Nc1nc2cccc(Br)n2n1 | O=C(N[Dy])c1cc(Cl)cc(Nc2nc(NCc3ncon3)nc(Nc3nc4cccc(Br)n4n3)n2)c1 | BRD4 | 0 |
459,968 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.N=C(N)CCCN | Cl.Cl.NCCNC(=O)c1cnccn1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCCNC(=O)c2cnccn2)nc(NC(=N)CCCN)n1 | sEH | 0 |
26,585,488 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ncccc1N | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | COC(=O)CC(Nc1nc(NC[C@H]2CC[C@H](C(N)=O)CC2)nc(Nc2cccnc2C)n1)C(=O)N[Dy] | HSA | 0 |
83,810,413 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Br)cn1 | CS(=O)(=O)c1ccc(N)cc1F | CS(=O)(=O)c1ccc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cnc(Br)cn3)n2)cc1F | HSA | 0 |
175,003,918 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1ccc2cc(N)ccc21 | Cl.NCCS(=O)(=O)C1CCOCC1 | Cn1ccc2cc(Nc3nc(NCCS(=O)(=O)C4CCOCC4)nc(Nc4cc(F)cc(F)c4C(=O)N[Dy])n3)ccc21 | HSA | 0 |
288,132,916 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | O=C(N[Dy])[C@H]1CC2CCCCC2N1c1nc(NCc2cnsc2)nc(NCc2cn3cc(Br)ccc3n2)n1 | HSA | 0 |
258,228,617 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | CC(C)(C#N)c1ccc(N)cc1 | CCC1COCCN1CCN.Cl.Cl | CCC1COCCN1CCNc1nc(Nc2ccc(C(C)(C)C#N)cc2)nc(N[C@H](CC(=O)N[Dy])c2cccc(Cl)c2)n1 | sEH | 0 |
205,449,980 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1cc(Br)c(Br)s1 | COC(=O)c1cc(N)cc(F)c1 | COC(=O)c1cc(F)cc(Nc2nc(NCCc3cc(Br)c(Br)s3)nc(Nc3ccc([N+](=O)[O-])cc3C(=O)N[Dy])n2)c1 | sEH | 0 |
4,154,607 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cccc2)cc1 | Cl.NCc1cnoc1C1CC1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCc2cnoc2C2CC2)nc(Nc2ccc(-n3cccc3)cc2)n1 | BRD4 | 0 |
119,181,403 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1[N+](=O)[O-] | Cl.NCc1nc2ccccc2o1 | Cc1nc(Nc2nc(NCc3nc4ccccc4o3)nc(N[C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[Dy])n2)ccc1[N+](=O)[O-] | HSA | 0 |
130,584,976 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(F)c1 | COc1cc2nc(Cl)nc(N)c2cc1OC | COc1cc2nc(Cl)nc(Nc3nc(Nc4ccc([N+](=O)[O-])c(F)c4)nc(N[C@H]4CCC[C@@H]4C(=O)N[Dy])n3)c2cc1OC | HSA | 0 |
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