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 |
|---|---|---|---|---|---|---|
905,719 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Nc1n[nH]c2c(F)c(F)ccc12 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2n[nH]c3c(F)c(F)ccc23)n1 | HSA | 1 |
247,740,696 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(Cl)ccc1N | NCc1ccc(CN2CCCC2=O)cc1 | Cc1nc(Cl)ccc1Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2Cl)n1 | BRD4 | 1 |
167,341,630 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | CC(=O)SCCN.Cl | CC(=O)SCCNc1nc(NCc2cnc3n2CCOC3)nc(Nc2cc(C(=O)N[Dy])ccc2Cl)n1 | HSA | 1 |
154,587,526 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | Nc1ccc2c(c1)CC(=O)N2 | O=C1Cc2cc(Nc3nc(Nc4ccc5ncoc5c4)nc(Nc4c(I)cccc4C(=O)N[Dy])n3)ccc2N1 | HSA | 1 |
257,281,908 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | CNC(=O)c1ccc(N)cc1F | COc1ccc([N+](=O)[O-])c(N)n1 | CNC(=O)c1ccc(Nc2nc(Nc3nc(OC)ccc3[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)cc1F | BRD4 | 1 |
128,424,684 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)COC2=O | Cl.Cl.NCc1nc2c(s1)CCC2 | O=C1OCc2cc(Nc3nc(NCc4nc5c(s4)CCC5)nc(N[C@H](Cc4csc5ccccc45)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
154,514,704 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | COc1cc(Br)ccc1N | COc1cc(Br)ccc1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2c(I)cccc2C(=O)N[Dy])n1 | HSA | 1 |
81,760,301 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)N1CCC1 | NC/C=C/Br | CC(CNc1nc(NC/C=C/Br)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)N1CCC1 | sEH | 1 |
53,236,495 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | Nc1cc(Br)cn2ccnc12 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)nc(Nc2cc(Br)cn3ccnc23)n1 | HSA | 1 |
82,020,215 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1ccc(N)cc1F | COC(=O)c1ccc(N)cc1C | COC(=O)c1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(S(C)(=O)=O)c(F)c3)n2)cc1C | sEH | 1 |
165,385,893 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1[nH]c(=O)ncc1F | O=C(N[Dy])c1ccc(C(=O)O)c(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(Nc3[nH]c(=O)ncc3F)n2)c1 | BRD4 | 1 |
74,596,266 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | Cc1ncccc1N | Cc1ncccc1Nc1nc(NCc2cnsc2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
128,366,269 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cl.Cl.NCc1nc2c(s1)CCC2 | O=C(N[Dy])[C@@H](Cc1csc2ccccc12)Nc1nc(NCc2nc3c(s2)CCC3)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | HSA | 1 |
13,611,528 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.N#Cc1ccc(CN)nc1 | Nc1ccc2c(c1)CNC2=O | CC(C)(C)OC(=O)CCC(Nc1nc(NCc2ccc(C#N)cn2)nc(Nc2ccc3c(c2)CNC3=O)n1)C(=O)N[Dy] | BRD4 | 1 |
127,535,820 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | CCn1nccc1CN | CCn1nccc1CNc1nc(Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)nc(N[C@H](Cc2csc3ccccc23)C(=O)N[Dy])n1 | BRD4 | 1 |
184,025,689 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | NCC1(CO)CC=CC1 | O=C(N[Dy])c1ccc(Nc2nc(NCC3(CO)CC=CC3)nc(Nc3cccc4cnccc34)n2)cc1C(F)(F)F | HSA | 1 |
243,003,887 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Cl.Cn1cc(N)ccc1=O | CC(CNc1nc(Nc2ccc(=O)n(C)c2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 1 |
237,683,697 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | COC(=O)c1cc(N)ccc1Cl | NCCc1ncc(Br)s1 | COC(=O)c1cc(Nc2nc(NCCc3ncc(Br)s3)nc(NCC3(CC(=O)N[Dy])CCCCC3)n2)ccc1Cl | BRD4 | 1 |
82,236,125 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(=O)[nH]c1=O | CC1CC(CN)C(C)O1 | CC1CC(CNc2nc(NCc3cn(C)c(=O)[nH]c3=O)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)C(C)O1 | sEH | 1 |
266,279,774 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | CC(C)(CN)CCC#N | Cc1sc(CCNc2nc(NCC(C)(C)CCC#N)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n2)nc1-c1ccccc1 | sEH | 1 |
202,457,858 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | NCc1cc2c(s1)CCSC2 | O=C(N[Dy])c1cc(F)ccc1Nc1nc(NCc2cc3c(s2)CCSC3)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | sEH | 1 |
188,168,082 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | NCCN1CCC2(C1)OCCO2 | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(NCCN3CCC4(C3)OCCO4)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)n[nH]1 | BRD4 | 1 |
137,137,932 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | NCc1ccc(NC(=O)c2ccco2)cc1 | O=C(Nc1ccc(CNc2nc(Nc3ccc4c(c3)CNC4=O)nc(Nc3c(C(=O)N[Dy])cc(Cl)c(Br)c3F)n2)cc1)c1ccco1 | BRD4 | 1 |
7,561,690 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cncc(F)c1 | Nc1nc(Cl)c2[nH]cnc2n1 | C=CCC(Nc1nc(Nc2cncc(F)c2)nc(Nc2nc(Cl)c3[nH]cnc3n2)n1)C(=O)N[Dy] | HSA | 1 |
241,356,629 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC2(CCC2)CO1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCC4CC5(CCC5)CO4)nc(N4CCC[C@@H]4COCC(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
185,477,799 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | CCC(CN)Oc1ccccc1C.Cl | CCC(CNc1nc(Nc2ccc(C(=O)N[Dy])c(F)c2)nc(Nc2ccc(OC)c(OC)c2)n1)Oc1ccccc1C | BRD4 | 1 |
83,091,365 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1nc(Br)ccc1N | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | COc1nc(Br)ccc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)n1 | sEH | 1 |
82,607,924 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)nc1Cl | Cc1cc(CN)c(C)o1 | Cc1cc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(Cl)nc3Cl)n2)c(C)o1 | sEH | 1 |
90,149,203 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1N1CCOCC1 | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(NCc3ccccc3N3CCOCC3)nc(N[C@@H](CCC3CCCCC3)C(=O)N[Dy])n2)n1 | HSA | 1 |
274,711,155 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | CNC(=O)COCCN.Cl | Nc1cc(Cl)nnc1Cl | CNC(=O)COCCNc1nc(Nc2cc(Cl)nnc2Cl)nc(N[C@@H](CC(=O)N[Dy])c2cccc(Cl)c2Cl)n1 | BRD4 | 1 |
14,043,294 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2ncccc2c1 | Cc1ccc(C)c(CN)n1 | Cc1ccc(C)c(CNc2nc(Nc3ccc4ncccc4c3)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)n1 | BRD4 | 1 |
1,509,058 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ccncc1N | Nc1cn[nH]c1 | C#CC[C@@H](Nc1nc(Nc2cn[nH]c2)nc(Nc2cnccc2C)n1)C(=O)N[Dy] | HSA | 1 |
82,164,641 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.N=C(N)CCCN | CC(CN)Oc1ccc(Cl)cc1 | CC(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NC(=N)CCCN)n1)Oc1ccc(Cl)cc1 | sEH | 1 |
258,698,713 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(NCc2ccc(O)c3ncccc23)nc(N[C@H](CC(=O)N[Dy])c2cccc(Cl)c2)n1 | HSA | 1 |
254,956,842 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | CC(=O)SCCN.Cl | Cl.Cl.NCC1(c2ccncc2)CC1 | CC(=O)SCCNc1nc(NCC2(c3ccncc3)CC2)nc(N[C@H](CC(=O)N[Dy])c2ccc(Br)cc2)n1 | BRD4 | 1 |
167,064,091 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)nn1C | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2cc(C)n(C)n2)nc(Nc2cc(C(=O)N[Dy])ccc2Cl)n1 | HSA | 1 |
59,743,894 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1Cl | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(Nc2ccc(F)cc2Cl)nc(Nc2c(C)cccc2C(=O)N[Dy])n1 | HSA | 1 |
179,205,558 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | Cn1cc(Nc2nc(NCC3(c4ccc(Cl)cc4Cl)CCCC3)nc(Nc3cc4ccccc4cc3C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
114,441,431 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | CC(CN)Oc1ccc(Cl)cc1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC(C)Oc4ccc(Cl)cc4)nc(N[C@H](C(=O)N[Dy])c4ccsc4)n3)ccc2[nH]1 | sEH | 1 |
263,527,197 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cn[nH]c2c1 | NCc1ccc(CN2CCCC2=O)cc1 | O=C(C[C@H](C/C=C/c1ccccc1)Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(Nc2ccc3cn[nH]c3c2)n1)N[Dy] | BRD4 | 1 |
206,214,321 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | COc1ncc(N)cn1 | NCc1cnc(N2CCOCC2)c(F)c1 | COc1ncc(Nc2nc(NCc3cnc(N4CCOCC4)c(F)c3)nc(Nc3ccc4cc(C(=O)N[Dy])ccc4c3)n2)cn1 | BRD4 | 1 |
31,516,365 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Nc1ccncn1 | Cc1ccc(C)c(CN)n1 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCc3nc(C)ccc3C)nc(Nc3ccncn3)n2)cn1 | BRD4 | 1 |
267,363,849 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | CCn1nccc1CN | CCn1nccc1CNc1nc(NCCCc2nnc(C)s2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | BRD4 | 1 |
73,871,652 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CCOC(=O)c1cccnc1N | CCOC(=O)c1cccnc1Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(NC(CCc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
148,032,048 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | CC1Cc2cc(CN)ccc2O1 | CC1Cc2cc(CNc3nc(Nc4ccc5c(c4)CNC5=O)nc(Nc4c(Cl)cccc4C(=O)N[Dy])n3)ccc2O1 | BRD4 | 1 |
195,069,467 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | CC(CN)N1CCC1 | Cl.Cl.NCc1cncc(F)c1 | CC(CNc1nc(NCc2cncc(F)c2)nc(Nc2ccc(C(=O)N[Dy])nc2)n1)N1CCC1 | sEH | 1 |
83,739,161 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | Cl.NCCN1CCCS1(=O)=O | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCN3CCCS3(=O)=O)nc(Nc3ccc([N+](=O)[O-])cn3)n2)CC1 | sEH | 1 |
263,214,715 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | NCCC1CCOC1 | O=C(C[C@H](C/C=C/c1ccccc1)Nc1nc(NCCC2CCOC2)nc(NCc2cnc3n2CCOC3)n1)N[Dy] | HSA | 1 |
82,959,797 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)C(O)CN.Cl | NCc1ccsc1Br | CNC(=O)C(O)CNc1nc(NCc2ccsc2Br)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
103,443,328 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccnc2)cs1 | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(Nc2nc(-c3cccnc3)cs2)nc(N[C@@H](Cc2ccccc2F)C(=O)N[Dy])n1 | HSA | 1 |
115,471,822 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(Nc3nncs3)nc(N[C@H](C(=O)N[Dy])c3ccsc3)n2)s1 | HSA | 1 |
57,951,544 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COC(CN)C1CCOC1 | Cl.Cl.NCc1cncc(F)c1 | COC(CNc1nc(NCc2cncc(F)c2)nc(Nc2ccc(C)cc2C(=O)N[Dy])n1)C1CCOC1 | HSA | 1 |
82,831,376 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1nnc(CN)s1.Cl | CC(C)NC(=O)NCCN.Cl.Cl | CC(C)NC(=O)NCCNc1nc(NCc2nnc(C(C)(C)C)s2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
20,946,210 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cc(F)ccc1N | Cl.Cn1cc(N)ccc1=O | CCCCC(Nc1nc(Nc2ccc(=O)n(C)c2)nc(Nc2ccc(F)cc2OC)n1)C(=O)N[Dy] | BRD4 | 1 |
191,537,340 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.NCc1nc(-c2ccco2)n[nH]1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3nc(-c4ccco4)n[nH]3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)c(F)c1 | BRD4 | 1 |
82,652,777 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | Nc1ncc([N+](=O)[O-])s1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccc([N+](=O)[O-])cn3)nc(Nc3ncc([N+](=O)[O-])s3)n2)CC1 | sEH | 1 |
64,927,202 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | Cl.Cl.NCc1cncc(F)c1 | N#Cc1ccc(C[C@@H](Nc2nc(NCc3ccc(CN4C(=O)CNC4=O)cc3)nc(NCc3cncc(F)c3)n2)C(=O)N[Dy])cc1 | sEH | 1 |
39,729,133 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.Cl.NCc1cncc(F)c1 | NCc1ccc(Oc2cccnc2)c(F)c1 | COc1cccc(Nc2nc(NCc3cncc(F)c3)nc(NCc3ccc(Oc4cccnc4)c(F)c3)n2)c1C(=O)N[Dy] | HSA | 1 |
21,203,011 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | COc1cncc(N)n1 | CCCCC(Nc1nc(NCc2cn3cc(Br)ccc3n2)nc(Nc2cncc(OC)n2)n1)C(=O)N[Dy] | HSA | 1 |
279,759,400 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccc1F | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4cc(Cl)ccc4F)nc(N4CCCC[C@H]4C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
99,432,367 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | N#Cc1c[nH]nc1N | COc1cncc(Nc2nc(Nc3n[nH]cc3C#N)nc(N[C@@H](Cc3ccc(F)cc3F)C(=O)N[Dy])n2)c1 | HSA | 1 |
82,741,286 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccccc2Cl)cs1 | Cl.Cl.NCCn1cc(C2CC2)nn1 | O=C(N[Dy])C1CCC(CNc2nc(NCCn3cc(C4CC4)nn3)nc(Nc3nc(-c4ccccc4Cl)cs3)n2)CC1 | sEH | 1 |
284,526,583 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)cc(F)c1 | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | COC(=O)c1cc(F)cc(Nc2nc(Nc3nc4c(s3)CN(C(=O)OCc3ccccc3)CC4)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)c1 | HSA | 1 |
43,611,251 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)(C)c1ccc(O)c(N)c1 | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(Nc2cc(C(C)(C)C)ccc2O)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc2ccccc2)n1 | sEH | 1 |
204,691,512 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Cc1ccc(C)c(CN)n1 | Cc1ccc(C)c(CNc2nc(Nc3ccc4c(c3)CNC4=O)nc(Nc3ccc([N+](=O)[O-])c(C(=O)N[Dy])c3)n2)n1 | BRD4 | 1 |
213,979,164 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ncccc1N | CC(CN)Cn1cccn1 | Cc1ncccc1Nc1nc(NCC(C)Cn2cccn2)nc(Nc2cccc(I)c2C(=O)N[Dy])n1 | BRD4 | 1 |
198,940,540 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | COC(=O)c1cc(N)ccc1C | COC(=O)c1cc(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3ccc(Cl)cc3C(=O)N[Dy])n2)ccc1C | HSA | 1 |
207,657,305 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cn1nccc1N | Cn1nccc1Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2cccc(-c3cccc(C(=O)N[Dy])c3)c2O)n1 | sEH | 1 |
108,142,796 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)cn1 | Cl.NCCc1cc(Br)c(Br)s1 | COc1cnc(Nc2nc(NCCc3cc(Br)c(Br)s3)nc(N[C@@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)cn1 | sEH | 1 |
82,107,869 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(S(C)(=O)=O)cc1N | Nc1ccc(Cl)nc1Cl | Cc1ccc(S(C)(=O)=O)cc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(Cl)nc2Cl)n1 | sEH | 1 |
83,614,571 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1N1CCOCC1 | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(NCc4ccccc4N4CCOCC4)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)n2n1 | sEH | 1 |
111,265,783 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | CN(Cc1ccco1)Cc1ccccc1CN | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(NCc3ccccc3CN(C)Cc3ccco3)nc(N[C@H](C(=O)N[Dy])C3CC3)n2)sc1Br | HSA | 1 |
258,064,599 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Nc1ccc2c(c1)C(=O)CCC2 | Nc1nc2cccc(Br)n2n1 | O=C(C[C@@H](Nc1nc(Nc2ccc3c(c2)C(=O)CCC3)nc(Nc2nc3cccc(Br)n3n2)n1)c1ccc(Cl)cc1)N[Dy] | BRD4 | 1 |
82,273,529 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2CC1C1CC21 | NCCN1CC[C@@H](O)C1 | O=C(N[Dy])C1CCC(CNc2nc(NCCN3CC[C@@H](O)C3)nc(NCC3CC4CC3C3CC43)n2)CC1 | sEH | 1 |
53,605,276 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | COCC1(CN)CCCCC1 | Cl.Cl.NCc1cncc(F)c1 | COCC1(CNc2nc(NCc3cncc(F)c3)nc(Nc3c(C(=O)N[Dy])ccc(C)c3C)n2)CCCCC1 | HSA | 1 |
81,746,165 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1ocnc1CN.Cl | COc1c(N)ncnc1Cl | COc1c(Cl)ncnc1Nc1nc(NCc2ncoc2C(C)(C)C)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,033,271 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | Nc1nc(C2CC2)cs1 | CSc1ccc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc(C4CC4)cs3)n2)cc1C#N | sEH | 1 |
109,877,524 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)(F)F)c(Cl)c1 | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])[C@H](Cc1cscn1)Nc1nc(NCc2nnc3ncccn23)nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)n1 | HSA | 1 |
274,811,460 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | COc1ccc(N)cc1OC | CC(CN)S(C)=O | COc1ccc(Nc2nc(NCC(C)S(C)=O)nc(N[C@@H](CC(=O)N[Dy])c3cccc(Cl)c3Cl)n2)cc1OC | BRD4 | 1 |
50,183,572 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CCN)C(=O)N1.Cl | N#Cc1c[nH]nc1N | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCCC2CC(C)(C)NC2=O)nc(Nc2n[nH]cc2C#N)n1 | HSA | 1 |
256,556,148 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | Cl.Cn1cc(N)ccc1=O | Cn1nccc1N | Cn1nccc1Nc1nc(Nc2ccc(=O)n(C)c2)nc(N[C@H](CC(=O)N[Dy])c2ccc(C(F)(F)F)cc2)n1 | BRD4 | 1 |
33,191,062 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Cl.Cl.NCc1cncc(F)c1 | Cc1ccc(C)c(CN)n1 | COc1cc(Nc2nc(NCc3cncc(F)c3)nc(NCc3nc(C)ccc3C)n2)c(C(=O)N[Dy])cc1OC | HSA | 1 |
163,586,643 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | COCC1(CN)CCCCC1 | CNC(=O)c1ccc(Nc2nc(NCC3(COC)CCCCC3)nc(Nc3cc(C(=O)N[Dy])ccc3Br)n2)cc1F | BRD4 | 1 |
4,890,805 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cn1nnc(CN)c1C(F)F | CCOC(=O)c1nonc1N | C#CC[C@H](Nc1nc(NCc2nnn(C)c2C(F)F)nc(Nc2nonc2C(=O)OCC)n1)C(=O)N[Dy] | HSA | 1 |
82,189,577 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | NCc1cccc(N2CCOCC2)c1 | O=C(N[Dy])C1CCC(CNc2nc(NCCc3nnc4c(=O)[nH]ccn34)nc(NCc3cccc(N4CCOCC4)c3)n2)CC1 | sEH | 1 |
57,528,945 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COCc1ccc(N)cc1 | COCc1ccc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@@H](Cc3ccc(C)cc3)C(=O)N[Dy])n2)cc1 | BRD4 | 1 |
125,417,811 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CCSCCNc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(N[C@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1 | BRD4 | 1 |
73,019,220 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1ccc(N)c(F)c1 | Cl.Cn1cc(N)ccc1=O | CC(=O)c1ccc(Nc2nc(Nc3ccc(=O)n(C)c3)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)c(F)c1 | BRD4 | 1 |
221,674,568 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1cc(=O)[nH]c(=S)[nH]1 | O=C(N[Dy])c1ccncc1Nc1nc(NCc2cncc(F)c2)nc(Nc2cc(=O)[nH]c(=S)[nH]2)n1 | sEH | 1 |
221,279,744 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Cl.Cl.NCCC(=O)Nc1ccncc1 | CCOC(=O)c1ncccc1Nc1nc(NCCC(=O)Nc2ccncc2)nc(Nc2cnccc2C(=O)N[Dy])n1 | sEH | 1 |
82,044,503 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1F | Nc1ccc(F)cc1F | Cc1c(F)cccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(F)cc2F)n1 | sEH | 1 |
217,927,217 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccnc(C(=O)N[Dy])c4)nc(Nc4ccccc4N4CCN(C(=O)OC(C)(C)C)CC4)n3)ccc2[nH]1 | sEH | 1 |
82,610,096 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | N#Cc1c(N)sc2c1CCCC2 | N#Cc1c(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(Cn4ccnc4)cc3)n2)sc2c1CCCC2 | sEH | 1 |
82,781,600 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Br | CSc1ccc(CN)o1.Cl | CSc1ccc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nccnc3Br)n2)o1 | sEH | 1 |
83,657,057 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | Cc1nc(N)ccc1[N+](=O)[O-] | Cc1nc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cc(Cl)ncn3)n2)ccc1[N+](=O)[O-] | sEH | 1 |
82,778,534 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1CO | Nc1ccnc(-c2ccccc2)c1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccnc(-c4ccccc4)c3)nc(Nc3ncccc3CO)n2)CC1 | sEH | 1 |
285,080,772 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1ccccc1Br | CNC(=O)COCCN.Cl | CNC(=O)COCCNc1nc(NCC(O)COc2ccccc2Br)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1 | BRD4 | 1 |
207,958,469 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])c1cccc(-c2cccc(Nc3nc(NCc4nnc5ncccn45)nc(Nc4ccc5c(c4)CCCC5=O)n3)c2O)c1 | sEH | 1 |
19,098,996 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1Cc2ccccc2C1 | COc1ncc(N)cc1C(F)(F)F | COc1ncc(Nc2nc(NCC3Cc4ccccc4C3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)cc1C(F)(F)F | BRD4 | 1 |
217,082,024 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | N#Cc1c[nH]nc1N | COc1ccc(O)c(Nc2nc(Nc3cccnc3C(=O)N[Dy])nc(Nc3n[nH]cc3C#N)n2)c1 | sEH | 1 |
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