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 |
|---|---|---|---|---|---|---|
74,887,077 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | Cl.Cn1nnc(CN)c1C(F)F | Cn1nnc(CNc2nc(NCc3cc(-c4ccccc4)[nH]n3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)c1C(F)F | BRD4 | 1 |
104,879,818 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(Nc2cncc(OC)n2)nc(N[C@@H](Cc2ccco2)C(=O)N[Dy])n1 | HSA | 1 |
97,916,121 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Cc1cnc(F)c(CN)c1 | Cc1cnc(F)c(CNc2nc(Nc3ccc4c(c3)CNC4=O)nc(N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)c1 | BRD4 | 1 |
225,635,137 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | NCc1ccc(F)nc1 | CCOC(=O)c1ncccc1Nc1nc(NCc2ccc(F)nc2)nc(Nc2nc3cc(C(=O)N[Dy])ccc3[nH]2)n1 | HSA | 1 |
83,460,329 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2ccccc2c(=O)[nH]1 | CC(C)(C)c1cc(N)n[nH]1 | CC(C)(C)c1cc(Nc2nc(NCc3nc4ccccc4c(=O)[nH]3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)n[nH]1 | sEH | 1 |
18,850,889 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1c(Br)cncc1CN.Cl.Cl | Nc1nc2cc(Br)ccn2n1 | Cc1c(Br)cncc1CNc1nc(Nc2nc3cc(Br)ccn3n2)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | sEH | 1 |
202,010,441 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | Nc1cncc(F)c1 | Cn1ccnc1Cn1c(CCCNc2nc(Nc3cncc(F)c3)nc(Nc3ccc(F)cc3C(=O)N[Dy])n2)nc2c1CCCC2 | sEH | 1 |
81,909,053 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1scnc1N | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ncsc3C(=O)OC)n2)[nH]1 | sEH | 1 |
166,851,780 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | CNC(=O)C(O)CN.Cl | Nc1ccc2c(c1)CCCC2=O | CNC(=O)C(O)CNc1nc(Nc2ccc3c(c2)CCCC3=O)nc(Nc2cc(C(=O)N[Dy])ccc2Cl)n1 | BRD4 | 1 |
216,206,458 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | COc1cncc(N)c1 | COc1cncc(Nc2nc(NC[C@@H]3CCO[C@H]3c3cn[nH]c3)nc(Nc3ccccc3C(=O)c3ccccc3C(=O)N[Dy])n2)c1 | HSA | 1 |
82,497,911 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | Cl.Cl.NCC1CCN(C(N)=O)C1 | NC(=O)N1CCC(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NC[C@@H]3C[C@@H]4C=C[C@H]3C4)n2)C1 | sEH | 1 |
55,432,026 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Cc1nn(CCN)c(C)c1Cl | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCCn2nc(C)c(Cl)c2C)nc(Nc2ccc3c(c2)CNC3=O)n1 | BRD4 | 1 |
82,316,249 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1CCCS1(=O)=O | N#Cc1cncnc1N | N#Cc1cncnc1Nc1nc(NCCN2CCCS2(=O)=O)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
18,699,126 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cc(N)ccc1F | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | COC(=O)c1cc(Nc2nc(NC[C@@H]3OCCN(C)[C@H]3c3cnn(C)c3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)ccc1F | BRD4 | 1 |
266,958,476 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | C#CCOc1cccc(CN)c1.Cl | C#CCOc1cccc(CNc2nc(NCC(C)(C)CCC#N)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)c1 | sEH | 1 |
257,379,750 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | COc1ccc(N)cc1OC | CC(=O)SCCN.Cl | COc1ccc(Nc2nc(NCCSC(C)=O)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)cc1OC | BRD4 | 1 |
82,319,615 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccccc1F | COC(=O)c1ccc(N)cc1C | COC(=O)c1ccc(Nc2nc(NCCNC(=O)c3ccccc3F)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1C | sEH | 1 |
83,472,080 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cc(O)ccn1 | CC(CN)c1nccs1 | CC(CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cc(O)ccn2)n1)c1nccs1 | sEH | 1 |
124,059,585 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | Cl.NCc1cc(Br)no1 | O=C1CCc2cc(Nc3nc(NCc4cc(Br)no4)nc(N[C@H](Cc4ccc(F)c(F)c4)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
190,854,223 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | NCc1nccs1 | COC(=O)c1cncc(Nc2nc(NCc3nccs3)nc(Nc3ccc(C(=O)N[Dy])cc3F)n2)c1 | HSA | 1 |
182,922,238 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(CN2CCCCC2)c1 | Cl.Cl.NCc1cncc(F)c1 | O=C(O)c1cc(Nc2nc(NCc3cncc(F)c3)nc(Nc3cccc(CN4CCCCC4)c3)n2)ccc1C(=O)N[Dy] | HSA | 1 |
136,105,655 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | Nc1cncc(F)c1 | O=C(N[Dy])c1cccc(Br)c1Nc1nc(Nc2cn[nH]c2)nc(Nc2cncc(F)c2)n1 | sEH | 1 |
30,235,053 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1N1CCOCC1 | Cl.Cn1cc(N)ccc1=O | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCc2ccccc2N2CCOCC2)nc(Nc2ccc(=O)n(C)c2)n1 | BRD4 | 1 |
253,435,846 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc(O)cc1Cl | Nc1cc[nH]n1 | O=C(C[C@@H](Cc1ccccc1Cl)Nc1nc(Nc2cc[nH]n2)nc(Nc2ccc(O)cc2Cl)n1)N[Dy] | HSA | 1 |
236,683,698 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | COc1ccc(N)cc1OC | NCc1ccccc1CN1CCCC1=O | COc1ccc(Nc2nc(NCc3ccccc3CN3CCCC3=O)nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)cc1OC | BRD4 | 1 |
81,893,096 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1O | Cc1cc(N)cc(Cl)c1 | COC(=O)c1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(C)cc(Cl)c3)n2)cc1O | sEH | 1 |
17,830,923 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ccc([N+](=O)[O-])c(N)n1 | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | Cc1ccc([N+](=O)[O-])c(Nc2nc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)nc(NC(CC(C)C)C(=O)N[Dy])n2)n1 | BRD4 | 1 |
83,521,328 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1cccc(Cl)c1Cl | CCn1cc2cc(N)ccc2n1 | CCn1cc2cc(Nc3nc(NCC(O)COc4cccc(Cl)c4Cl)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)ccc2n1 | sEH | 1 |
248,016,192 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | N#Cc1ccc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3Cl)n2)c([N+](=O)[O-])c1 | BRD4 | 1 |
181,432,258 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC4Cc5ccccc5C4)nc(Nc4ccc(Br)cc4C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
236,925,710 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cl.Cl.NCc1cncc(F)c1 | Nc1nc2cc(Br)ccn2n1 | O=C(CC(Nc1nc(NCc2cncc(F)c2)nc(Nc2nc3cc(Br)ccn3n2)n1)c1ccc(Br)cc1)N[Dy] | sEH | 1 |
271,066,636 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2ccccc2)cn1 | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(Nc2ccc(-c3ccccc3)cn2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1 | HSA | 1 |
82,613,183 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1 | Nc1n[nH]c2c(F)c(F)ccc12 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccc(F)c(Cl)c3)nc(Nc3n[nH]c4c(F)c(F)ccc34)n2)CC1 | sEH | 1 |
165,040,074 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | NCC1CCC2CC2C1 | Cn1cc(Nc2nc(NCC3CCC4CC4C3)nc(Nc3cc(C(=O)N[Dy])ccc3C(=O)O)n2)ccc1=O | BRD4 | 1 |
82,423,925 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccnc(N)c1 | Cl.Cl.NCC(O)c1ccncc1 | N#Cc1ccnc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC(O)c3ccncc3)n2)c1 | sEH | 1 |
82,636,727 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cn1 | Cc1cc(N)n(-c2ccccc2)n1 | Cc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(N4CCOCC4)cn3)n2)n(-c2ccccc2)n1 | sEH | 1 |
82,879,196 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1CCCC(CN)O1 | CS(=O)(=O)c1cccc(N)c1 | CC1CCCC(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cccc(S(C)(=O)=O)c3)n2)O1 | sEH | 1 |
82,229,129 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccn1-c1ccccc1 | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(NCc4nccn4-c4ccccc4)nc(NCC4CCC(C(=O)N[Dy])CC4)n3)n2n1 | sEH | 1 |
82,765,142 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | COC1(CN)CCOC1.Cl | COC1(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ncc(F)cn3)n2)CCOC1 | sEH | 1 |
82,416,545 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | Nc1cc(F)c(F)cc1Br | N#Cc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(F)c(F)cc3Br)n2)c([N+](=O)[O-])c1 | sEH | 1 |
9,672,597 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)CNC2=O | CCn1nccc1CN | C=CC[C@@H](Nc1nc(NCc2ccnn2CC)nc(Nc2ccc3c(c2)CNC3=O)n1)C(=O)N[Dy] | BRD4 | 1 |
83,059,448 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)c(Cl)c1 | Cc1nnc(N)o1 | COc1ccc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3nnc(C)o3)n2)c(Cl)c1 | sEH | 1 |
3,801,339 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Nc1nc2ccccc2s1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(Nc2ccc(=O)n(C)c2)nc(Nc2nc3ccccc3s2)n1 | BRD4 | 1 |
90,081,644 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | Cl.NCCS(=O)(=O)C1CCOCC1 | O=C(N[Dy])[C@H](CCC1CCCCC1)Nc1nc(NCCS(=O)(=O)C2CCOCC2)nc(NCC2CCC(C(F)F)CC2)n1 | sEH | 1 |
14,750,793 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | Cl.NCCC1CCCC1(F)F | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCCC3CCCC3(F)F)nc(N3CCN(C(=O)OC(C)(C)C)C3C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
81,940,328 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1c(F)cc(N)cc1F | Nc1ccncc1[N+](=O)[O-] | COc1c(F)cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccncc3[N+](=O)[O-])n2)cc1F | sEH | 1 |
190,954,667 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | N#Cc1c[nH]nc1N | COc1cncc(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3F)nc(Nc3n[nH]cc3C#N)n2)c1 | sEH | 1 |
82,589,207 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2ncc[nH]2)cc1 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(-c4ncc[nH]4)cc3)n2)c1 | sEH | 1 |
82,601,741 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(F)c1 | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(Cl)c(F)c3)n2)sc1C | sEH | 1 |
237,214,375 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | NCc1c[nH]c2ccccc12 | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(NCc4c[nH]c5ccccc45)nc(NC(CC(=O)N[Dy])c4ccc(Br)cc4)n3)sc2c1 | HSA | 1 |
187,888,172 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1cc(=O)[nH]c(=O)[nH]1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3cc(=O)[nH]c(=O)[nH]3)n2)cc1 | sEH | 1 |
257,554,474 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Cc1nccn1-c1ncccc1CN | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3cccnc3-n3ccnc3C)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)c1 | HSA | 1 |
9,827,353 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(=O)c1ccc(N)c(F)c1 | Cc1cc2cc(CN)ccc2[nH]1 | C=CC[C@H](Nc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(Nc2ccc(C(C)=O)cc2F)n1)C(=O)N[Dy] | HSA | 1 |
159,568,846 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | COc1c(N)ncnc1Cl | COc1c(Cl)ncnc1Nc1nc(NCc2cncc(F)c2)nc(Nc2cc(Br)cc(C(=O)N[Dy])c2)n1 | HSA | 1 |
83,759,954 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)oc1ccccc12 | Cl.NCCn1cnc2sccc2c1=O | O=c1c2ccsc2ncn1CCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc3c(c2)oc2ccccc23)n1 | sEH | 1 |
82,345,190 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | Cc1cc(C)c(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NC[C@H]3CC[C@H](C(N)=O)CC3)n2)c(=O)[nH]1 | sEH | 1 |
13,569,230 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cl.Cl.NCc1ccc2scnc2c1 | CC(C)(C)OC(=O)CCC(Nc1nc(NCc2ccc3scnc3c2)nc(NCc2ccc(O)c3ncccc23)n1)C(=O)N[Dy] | sEH | 1 |
260,729,326 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Cc1cc(CN)cc(Cl)n1.Cl.Cl | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(NCc2cc(C)nc(Cl)c2)nc(N[C@H](CC(=O)N[Dy])c2cccs2)n1 | HSA | 1 |
183,145,991 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | COc1c(N)ncnc1Cl | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(C(=O)N[Dy])c(C(F)(F)F)c2)nc(Nc2ncnc(Cl)c2OC)n1 | sEH | 1 |
271,774,225 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cn1ccc(N)n1 | Cn1ccc(Nc2nc(NCc3ccc(O)c4ncccc34)nc(N[C@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)n1 | HSA | 1 |
9,681,568 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2cc(Br)ccc2c1 | Br.Br.NCC1CCCN1c1cccnn1 | C=CC[C@@H](Nc1nc(NCC2CCCN2c2cccnn2)nc(Nc2ccc3cc(Br)ccc3c2)n1)C(=O)N[Dy] | HSA | 1 |
264,778,934 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | CC(=O)c1cccc(N)c1 | CC(=O)c1cccc(Nc2nc(NCC(C)(C)CCC#N)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)c1 | sEH | 1 |
82,541,342 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
123,187,183 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1CC(CN)C(C)O1 | Nc1nc(Cl)c2[nH]cnc2n1 | CC1CC(CNc2nc(Nc3nc(Cl)c4[nH]cnc4n3)nc(N[C@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)C(C)O1 | HSA | 1 |
11,659,407 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCCC1CSC1 | Cn1nccc1[C@@H]1OCC[C@H]1CN | CC(=O)c1ccc(C[C@H](Nc2nc(NCCC3CSC3)nc(NC[C@@H]3CCO[C@H]3c3ccnn3C)n2)C(=O)N[Dy])cc1 | BRD4 | 1 |
104,301,214 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(=O)c(O)co1 | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | O=C(N[Dy])[C@H](Cc1cccnc1)Nc1nc(NCc2cc(=O)c(O)co2)nc(Nc2nc3c(s2)CN(C(=O)OCc2ccccc2)CC3)n1 | HSA | 1 |
46,755,121 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | Nc1ccc(Cn2ccnc2)cc1 | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2cccc3ocnc23)n1 | HSA | 1 |
81,827,924 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOCCCN | Nc1nc2nc[nH]c2c(=O)[nH]1 | CCOCCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc3nc[nH]c3c(=O)[nH]2)n1 | sEH | 1 |
82,736,846 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(F)cc2)cs1 | Cl.Cl.NCc1ncccc1F | O=C(N[Dy])C1CCC(CNc2nc(NCc3ncccc3F)nc(Nc3nc(-c4ccc(F)cc4)cs3)n2)CC1 | sEH | 1 |
198,166,726 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])c1cc(Nc2nc(NCc3nnc4ncccn34)nc(Nc3ccc4cnccc4c3)n2)ccc1Cl | HSA | 1 |
81,746,330 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1ocnc1CN.Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4ncoc4C(C)(C)C)nc(NCC4CCC(C(=O)N[Dy])CC4)n3)ccc2[nH]1 | sEH | 1 |
17,452,350 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(=O)SCCN.Cl | Cl.NCCn1cnc2sccc2c1=O | CC(=O)SCCNc1nc(NCCn2cnc3sccc3c2=O)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
82,176,164 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCNC(=O)C1 | COc1cc(CN)c(Br)cn1 | COc1cc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3CCNC(=O)C3)n2)c(Br)cn1 | sEH | 1 |
96,611,756 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCSC1 | Cl.Cl.NCc1cncc(F)c1 | O=C(N[Dy])[C@H](Cc1ccc(Cl)cc1Cl)Nc1nc(NCc2cncc(F)c2)nc(NCC2(O)CCSC2)n1 | sEH | 1 |
17,697,207 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(N)cc1OC | COC1CCC(CCN)CC1 | COc1ccc(Nc2nc(NCCC3CCC(OC)CC3)nc(NC(CC(C)C)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
52,409,183 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | N#Cc1cncnc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2ncncc2C#N)nc(Nc2c(C)cc(Cl)cc2C(=O)N[Dy])n1 | sEH | 1 |
182,917,918 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | Nc1nc(=O)[nH]cc1Br | O=C(O)c1cc(Nc2nc(Nc3ccc4ncoc4c3)nc(Nc3nc(=O)[nH]cc3Br)n2)ccc1C(=O)N[Dy] | HSA | 1 |
18,355,171 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(N2CCCC2=O)cc1 | Nc1nc(OCc2ccccc2)c2nc[nH]c2n1 | CC(C)CC(Nc1nc(Nc2ccc(N3CCCC3=O)cc2)nc(Nc2nc(OCc3ccccc3)c3nc[nH]c3n2)n1)C(=O)N[Dy] | HSA | 1 |
209,689,255 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CN1CCN(C(=O)CCN)CC1 | CN1CCN(C(=O)CCNc2nc(NCc3cncc(F)c3)nc(Nc3cccc(C(=O)N[Dy])c3)n2)CC1 | HSA | 1 |
285,321,033 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cn[nH]c2c1 | Nc1c(O)ncnc1O | O=C(N[Dy])[C@@H]1Cc2ccc(O)cc2CN1c1nc(Nc2ccc3cn[nH]c3c2)nc(Nc2c(O)ncnc2O)n1 | BRD4 | 1 |
122,178,030 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)C(O)CN.Cl | Cl.Cn1cc(N)ccc1=O | CNC(=O)C(O)CNc1nc(Nc2ccc(=O)n(C)c2)nc(N[C@H](Cc2ccc(Cl)cc2)C(=O)N[Dy])n1 | BRD4 | 1 |
190,819,771 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | CN1CCN(c2ccc(N)cc2F)CC1 | COc1cc2nc(Cl)nc(N)c2cc1OC | COc1cc2nc(Cl)nc(Nc3nc(Nc4ccc(N5CCN(C)CC5)c(F)c4)nc(Nc4ccc(C(=O)N[Dy])cc4F)n3)c2cc1OC | HSA | 1 |
106,548,600 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CCn1nccc1CN | CCn1nccc1CNc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(N[C@@H](Cc2cccs2)C(=O)N[Dy])n1 | BRD4 | 1 |
218,633,826 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCC1(Cc2ccccc2)CC1 | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(NCC3(Cc4ccccc4)CC3)nc(Nc3ccnc(C(=O)N[Dy])c3)n2)c1C | BRD4 | 1 |
49,466,750 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nccn1-c1ncccc1CN | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3cccnc3-n3ccnc3C)nc(Nc3c(C)cc(Br)cc3C(=O)N[Dy])n2)n1 | sEH | 1 |
185,854,830 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc2ccccc2[nH]c1=O | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCc3cc4ccccc4[nH]c3=O)nc(Nc3ccc(C(=O)N[Dy])c(F)c3)n2)ccc1=O | BRD4 | 1 |
82,100,054 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(Cl)n1 | COCOCCCN | COCOCCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(C)nc2Cl)n1 | sEH | 1 |
191,850,629 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | CCN1CCN(Cc2ccc(N)nc2)CC1 | Cl.Cl.NCc1cncc(F)c1 | CCN1CCN(Cc2ccc(Nc3nc(NCc4cncc(F)c4)nc(Nc4ccc(C(=O)N[Dy])cc4O)n3)nc2)CC1 | sEH | 1 |
82,125,005 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | N#Cc1ccccc1N | Cc1ccncc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccccc2C#N)n1 | sEH | 1 |
22,785,969 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Nc1cccc2ocnc12 | Nc1ccc2c(c1)CNC2=O | CCOc1cc(Nc2nc(Nc3ccc4c(c3)CNC4=O)nc(Nc3cccc4ocnc34)n2)c(Cl)cc1C(=O)N[Dy] | BRD4 | 1 |
21,656,319 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)CNC2=O | Nc1nc[nH]n1 | CCCCC(Nc1nc(Nc2ccc3c(c2)CNC3=O)nc(Nc2nc[nH]n2)n1)C(=O)N[Dy] | BRD4 | 1 |
256,877,736 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | Nc1cc(Cl)c(O)c(Cl)c1 | NCc1ccc(C(=O)N2CCCC2)cc1 | O=C(C[C@@H](Nc1nc(NCc2ccc(C(=O)N3CCCC3)cc2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1)c1ccc(C(F)(F)F)cc1)N[Dy] | BRD4 | 1 |
192,221,065 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(NCC=Cc3cccnc3)nc(Nc3ccc(C(=O)N[Dy])cc3O)n2)sc1Br | HSA | 1 |
19,111,078 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | CC(OC(C)(C)C)C(Nc1nc(NCCC2CN(c3ncnc4[nH]ncc34)c3ccccc32)nc(Nc2cc(Cl)nc(Cl)c2[N+](=O)[O-])n1)C(=O)N[Dy] | HSA | 1 |
138,558,060 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nccnc1N | Cc1nn(C)c2ncc(CN)cc12.Cl | COC(=O)c1nccnc1Nc1nc(NCc2cnc3c(c2)c(C)nn3C)nc(Nc2c(C(=O)N[Dy])ccc3ccccc23)n1 | BRD4 | 1 |
284,998,050 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | Nc1ccc2[nH]c(=O)[nH]c2c1 | O=C(N[Dy])[C@@H]1Cc2ccc(O)cc2CN1c1nc(NCc2ccc(-c3c[nH]c(=O)[nH]c3=O)cc2)nc(Nc2ccc3[nH]c(=O)[nH]c3c2)n1 | BRD4 | 1 |
21,138,396 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ncccc1N | NCc1ccon1 | CCCCC(Nc1nc(NCc2ccon2)nc(Nc2cccnc2C)n1)C(=O)N[Dy] | BRD4 | 1 |
82,993,760 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nc(Cl)c(Cl)nc1N | Nc1cc2cccnc2c2ncccc12 | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cc3cccnc3c3ncccc23)n1 | sEH | 1 |
253,632,531 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COC(=O)c1nc(Cl)c(Cl)nc1N | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(N[C@@H](CC(=O)N[Dy])Cc2ccccc2Cl)n1 | BRD4 | 1 |
81,726,512 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=CCSCCN | Nc1ccc(Br)c(F)n1 | C=CCSCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(Br)c(F)n2)n1 | sEH | 1 |
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