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 |
|---|---|---|---|---|---|---|
126,094,160 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)c1 | Cc1cc(N)nn1C | Cc1cc(Nc2nc(NCc3cccc(C(F)(F)F)c3)nc(N[C@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)nn1C | sEH | 0 |
199,591,069 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC1(CN)CCOC1.Cl | CC(CN)c1nccs1 | COC1(CNc2nc(NCC(C)c3nccs3)nc(Nc3ccc(Cl)nc3C(=O)N[Dy])n2)CCOC1 | HSA | 0 |
92,153,457 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | Cc1cc(N)cc(F)c1 | Cc1cc(F)cc(Nc2nc(NCc3ccc(-c4c[nH]c(=O)[nH]c4=O)cc3)nc(N[C@@H](Cc3cc(F)c(F)c(F)c3)C(=O)N[Dy])n2)c1 | BRD4 | 0 |
18,224,320 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1c(Br)cncc1Br | CCOC(=O)c1cccnc1N | CCOC(=O)c1cccnc1Nc1nc(NCc2c(Br)cncc2Br)nc(NC(CC(C)C)C(=O)N[Dy])n1 | HSA | 0 |
58,355,346 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.NCCNC(=O)c1ccccc1F | Nc1ccc(F)c([N+](=O)[O-])c1 | Cc1ccc(Nc2nc(NCCNC(=O)c3ccccc3F)nc(Nc3ccc(F)c([N+](=O)[O-])c3)n2)c(C(=O)N[Dy])c1 | BRD4 | 0 |
179,723,663 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(-c2ccccc2)s1 | Cc1cccc(N)c1Cl | Cc1cccc(Nc2nc(Nc3ncc(-c4ccccc4)s3)nc(Nc3cc4ccccc4cc3C(=O)N[Dy])n2)c1Cl | sEH | 0 |
249,040,017 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc2ccccc2[nH]c1=O | Cc1cccc2sc(N)nc12 | Cc1cccc2sc(Nc3nc(NCc4cc5ccccc5[nH]c4=O)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(F)cc4)n3)nc12 | BRD4 | 0 |
108,068,050 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC1(CN)CCOC1.Cl | Cc1nnsc1CN | COC1(CNc2nc(NCc3snnc3C)nc(N[C@@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)CCOC1 | HSA | 0 |
117,660,238 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#Cc1cccc(N)c1 | Nc1cccc(OC(F)F)c1 | C#Cc1cccc(Nc2nc(Nc3cccc(OC(F)F)c3)nc(N[C@H](Cc3cc(F)cc(F)c3)C(=O)N[Dy])n2)c1 | HSA | 0 |
40,216,038 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1cccc2ncccc12 | Nc1ccc(N2CCOCC2)cn1 | COc1cccc(Nc2nc(Nc3ccc(N4CCOCC4)cn3)nc(Nc3cccc4ncccc34)n2)c1C(=O)N[Dy] | BRD4 | 0 |
9,116,529 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ccc2cccc(N)c2n1 | CC(C)(C)c1ccc(O)c(N)c1 | C=CC[C@@H](Nc1nc(Nc2cc(C(C)(C)C)ccc2O)nc(Nc2cccc3ccc(C)nc23)n1)C(=O)N[Dy] | BRD4 | 0 |
113,346,820 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | CC(C)NC(=O)NCCN.Cl.Cl | COc1cc2nc(Cl)nc(N)c2cc1OC | COc1cc2nc(Cl)nc(Nc3nc(NCCNC(=O)NC(C)C)nc(N[C@H](C(=O)N[Dy])C4CCCCC4)n3)c2cc1OC | HSA | 0 |
86,768,674 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | CN(C)C1(CN)CCSC1 | CN(C)C1(CNc2nc(Nc3ccc(C#N)cc3[N+](=O)[O-])nc(N[C@@H](C(=O)N[Dy])C3CCCCC3)n2)CCSC1 | HSA | 0 |
260,099,520 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | NCc1ccc2[nH]ccc2c1 | Cl.NCCNC(=O)c1ccccc1F | O=C(C[C@@H](Nc1nc(NCCNC(=O)c2ccccc2F)nc(NCc2ccc3[nH]ccc3c2)n1)c1cccc([N+](=O)[O-])c1)N[Dy] | BRD4 | 0 |
123,838,242 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC=CC1 | Cc1cccc(N)c1Cl | Cc1cccc(Nc2nc(NCC3(CO)CC=CC3)nc(N[C@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)c1Cl | BRD4 | 0 |
122,582,064 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCC2(CCC2)CO1 | NCC1CCN(c2ccncc2)CC1 | O=C(N[Dy])[C@@H](Cc1ccc(Cl)cc1)Nc1nc(NCC2CCN(c3ccncc3)CC2)nc(NCC2CCC3(CCC3)CO2)n1 | BRD4 | 0 |
209,568,220 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | Cc1ccc(N)nn1 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCNc3nc(Nc4cccc(C(=O)N[Dy])c4)nc(Nc4ccc(C)nn4)n3)n2)cc1 | HSA | 0 |
133,827,177 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cn1 | NCc1nc(-c2ccsc2)no1 | O=C(N[Dy])c1cc(Br)c(Nc2nc(NCc3nc(-c4ccsc4)no3)nc(Nc3ccc(F)cn3)n2)c(Br)c1 | BRD4 | 0 |
112,356,322 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | CN1C(=O)Cc2cc(CN)ccc21.Cl | Nc1ccc(Cl)c(F)c1 | CN1C(=O)Cc2cc(CNc3nc(Nc4ccc(Cl)c(F)c4)nc(N[C@H](C(=O)N[Dy])C4CCCC4)n3)ccc21 | HSA | 0 |
142,533,716 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1F | Cc1cc(F)ccc1N | Cc1cc(F)ccc1Nc1nc(Nc2ccc(F)c(Cl)c2F)nc(Nc2c(C(=O)N[Dy])cnn2CCO)n1 | sEH | 0 |
87,436,371 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccnc(N)c1 | Nc1nc2cccc(Br)n2n1 | COc1ccnc(Nc2nc(Nc3nc4cccc(Br)n4n3)nc(N[C@@H](C/C=C/c3ccccc3)C(=O)N[Dy])n2)c1 | BRD4 | 0 |
7,863,139 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cc(Br)ccc1N | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | C=CCC[C@@H](Nc1nc(NCC(C)(CC(C)C)NC(=O)c2cc(Cl)c(Cl)[nH]2)nc(Nc2ccc(Br)cc2OC)n1)C(=O)N[Dy] | HSA | 0 |
193,135,091 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | NC/C=C/Br | COc1cncc(Nc2nc(NC/C=C/Br)nc(Nc3ccc(C(=O)N[Dy])cc3OC(F)(F)F)n2)n1 | sEH | 0 |
23,877,562 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1Cl | COCOCCCN | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NCCCOCOC)nc(Nc2cccnc2Cl)n1 | HSA | 0 |
184,597,906 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCN1CCS(=O)CC1 | Cc1ccc(CN)n1C | Cc1ccc(CNc2nc(NCCN3CCS(=O)CC3)nc(Nc3ccc(C(=O)N[Dy])c(Cl)c3)n2)n1C | HSA | 0 |
74,280,667 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cscc1N.Cl | CCOC(=O)c1c(C)csc1N | CCOC(=O)c1c(C)csc1Nc1nc(Nc2cscc2C(=O)OC)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | HSA | 0 |
279,559,989 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1cc(Cl)nnc1Cl | O=C(N[Dy])[C@@H]1CCCCN1c1nc(NCc2cnc3n2CCOC3)nc(Nc2cc(Cl)nnc2Cl)n1 | BRD4 | 0 |
223,487,581 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | CN1C(=O)Cc2cc(CN)ccc21.Cl | CN(Cc1ccco1)Cc1ccccc1CN | CN(Cc1ccco1)Cc1ccccc1CNc1nc(NCc2ccc3c(c2)CC(=O)N3C)nc(Nc2nc(C(F)(F)F)c(C(=O)N[Dy])s2)n1 | HSA | 0 |
116,102,106 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | Nc1cccnc1F | O=C(N[Dy])[C@@H](CC1CCCC1)Nc1nc(NCCc2c[nH]c3cc(Cl)ccc23)nc(Nc2cccnc2F)n1 | BRD4 | 0 |
9,537,623 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1ccccn1 | Cc1ccc(CN)c(Cl)n1 | C=CC[C@@H](Nc1nc(NCc2ccccn2)nc(NCc2ccc(C)nc2Cl)n1)C(=O)N[Dy] | sEH | 0 |
153,580,763 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cc1[N+](=O)[O-] | Nc1ccc(F)c(C(F)(F)F)c1 | O=C(O)c1c(I)c(Nc2nc(Nc3ccc(F)c(C(F)(F)F)c3)nc(Nc3ncc(F)cc3[N+](=O)[O-])n2)c(I)c(C(=O)N[Dy])c1I | sEH | 0 |
218,788,760 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(CC2COC(=O)N2)cc1 | Cn1cc(CN)cn1 | Cn1cc(CNc2nc(Nc3ccc(CC4COC(=O)N4)cc3)nc(Nc3ccnc(C(=O)N[Dy])c3)n2)cn1 | sEH | 0 |
190,597,985 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(Cl)cc2)cs1 | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc(Nc4nc(-c5ccc(Cl)cc5)cs4)nc(Nc4ccc(C(=O)N[Dy])cc4Cl)n3)cn2)CC1 | sEH | 0 |
42,687,530 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | COC(=O)c1occc1N | CC(CN)Cn1cccn1 | COC(=O)c1occc1Nc1nc(NCC(C)Cn2cccn2)nc(Nc2cnc(SC)nc2C(=O)N[Dy])n1 | sEH | 0 |
56,692,387 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CC(C)(CN)C(=O)N1CCCC1 | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | Cc1ccc(C[C@H](Nc2nc(NCC(C)(C)C(=O)N3CCCC3)nc(Nc3cccc4c(=O)cc(-c5nn[nH]n5)oc34)n2)C(=O)N[Dy])cc1 | HSA | 0 |
3,939,958 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | NCCC1OCCc2ccccc21 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCCC2OCCc3ccccc32)nc(NCc2nnc(-c3ccncc3)[nH]2)n1 | HSA | 0 |
93,766,999 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(F)CCN(CCN)C1.Cl.Cl | Cl.NCc1cnoc1C1CC1 | CC1(F)CCN(CCNc2nc(NCc3cnoc3C3CC3)nc(N[C@@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)C1 | HSA | 0 |
41,416,467 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | C=CCSCCN | Nc1cc(Br)cn2ccnc12 | C=CCSCCNc1nc(Nc2cc(S(C)(=O)=O)ccc2C(=O)N[Dy])nc(Nc2cc(Br)cn3ccnc23)n1 | BRD4 | 0 |
294,447,664 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccncc1CN | Nc1nc(Cl)c2cn[nH]c2n1 | COc1ccncc1CNc1nc(Nc2nc(Cl)c3cn[nH]c3n2)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n1 | HSA | 0 |
250,119,892 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCCO1 | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | CN1CCO[C@@H](CNc2nc(NC[C@@H]3CCCO3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)[C@@H]1c1cnn(C)c1 | HSA | 0 |
254,160,864 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)C1(CN)CCC1 | Cc1cnc(CN)o1.Cl | Cc1cnc(CNc2nc(NCC3(S(C)=O)CCC3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccs3)n2)o1 | BRD4 | 0 |
222,434,105 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | Cl.NCC1CC2(C1)CC2(F)F | COC(=O)c1cc(Nc2nc(NCC3CC4(C3)CC4(F)F)nc(Nc3nc(-c4ccc(C(=O)N[Dy])cc4)cs3)n2)ccc1F | sEH | 0 |
126,212,866 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cc1 | Nc1cc(Cl)ncn1 | O=C(N[Dy])[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(Nc2ccc(N3CCOCC3)cc2)nc(Nc2cc(Cl)ncn2)n1 | HSA | 0 |
190,290,197 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | Cc1cc([N+](=O)[O-])c(Cl)cc1N | Cc1cc([N+](=O)[O-])c(Cl)cc1Nc1nc(Nc2cnc(C#N)c(C(F)(F)F)c2)nc(Nc2ccc(C(=O)N[Dy])cc2Cl)n1 | sEH | 0 |
73,215,428 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC1CCC(CCN)CC1 | Cl.NCc1cc(Br)no1 | COC1CCC(CCNc2nc(NCc3cc(Br)no3)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)CC1 | sEH | 0 |
73,001,684 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#Cc1cccc(N)c1 | Nc1ncc(Cl)nc1Cl | C#Cc1cccc(Nc2nc(Nc3ncc(Cl)nc3Cl)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)c1 | sEH | 0 |
199,955,929 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | Nc1cc(F)cc(F)c1 | O=C(N[Dy])c1nc(Cl)ccc1Nc1nc(NCC2Cc3ccccc3C2)nc(Nc2cc(F)cc(F)c2)n1 | HSA | 0 |
291,093,045 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1scnc1N | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | COC(=O)c1scnc1Nc1nc(NCCC2CN(c3ncnc4[nH]ncc34)c3ccccc32)nc(N2CCOC[C@@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
151,098,967 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCCCC(F)(F)C1 | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(NCC2CCCCC(F)(F)C2)nc(Nc2c(F)ccc(Br)c2C(=O)N[Dy])n1 | HSA | 0 |
53,448,456 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | CC(O)(CN)CN1CCOCC1 | CC1Cc2cc(CN)ccc2O1 | Cc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3ccc4c(c3)CC(C)O4)nc(NCC(C)(O)CN3CCOCC3)n2)c1C | BRD4 | 0 |
42,185,865 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | NCCc1coc2ccccc12 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | CS(=O)(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCCc3coc4ccccc34)nc(NCc3ccc(-c4nnn[nH]4)cc3)n2)c1 | BRD4 | 0 |
217,778,083 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | Nc1nc2c(s1)COCC2 | O=C(N[Dy])c1ncccc1Nc1nc(Nc2ccc3cnccc3c2)nc(Nc2nc3c(s2)COCC3)n1 | HSA | 0 |
177,190,751 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1nccc1CN | Nc1cc(F)c(F)cc1Br | Cn1nccc1CNc1nc(Nc2cc(F)c(F)cc2Br)nc(Nc2cc(I)ccc2C(=O)N[Dy])n1 | sEH | 0 |
231,521,314 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCOC1 | Nc1nnn[nH]1 | O=C(N[Dy])c1cnc(Nc2nc(NCC3(F)CCOC3)nc(Nc3nnn[nH]3)n2)s1 | HSA | 0 |
170,674,866 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | N#Cc1cncnc1N | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4cc(Cl)nc(C(=O)N[Dy])c4Cl)nc(Nc4ncncc4C#N)n3)ccc2[nH]1 | BRD4 | 0 |
102,076,540 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)N1CCN(c2ccccn2)CC1 | N#Cc1nc[nH]c1N | N#Cc1nc[nH]c1Nc1nc(NCCC(=O)N2CCN(c3ccccn3)CC2)nc(N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1 | HSA | 0 |
149,172,232 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(Cl)n1 | C=CCOCCCN | C=CCOCCCNc1nc(Nc2ccnc(Cl)n2)nc(Nc2c(F)cc(Br)cc2C(=O)N[Dy])n1 | HSA | 0 |
177,515,151 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cc1Cl | Nc1nc2ccccc2[nH]1 | O=C(N[Dy])c1ccc(I)cc1Nc1nc(Nc2nc3ccccc3[nH]2)nc(Nc2cnc(Cl)cc2Cl)n1 | BRD4 | 0 |
75,566,798 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(CO)c1 | Cl.NCc1nc2ccccc2c(=O)[nH]1 | Cc1ccc(Nc2nc(NCc3nc4ccccc4c(=O)[nH]3)nc(NC3(C(=O)N[Dy])CC3)n2)c(CO)c1 | sEH | 0 |
257,404,937 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | COc1cnc(N)cn1 | Nc1cc(Cl)c(O)c(Cl)c1 | COc1cnc(Nc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)cn1 | sEH | 0 |
191,032,243 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(C(C)C)n1 | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | Cc1cc(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3F)nc(Nc3cccc4c(=O)[nH][nH]c(=O)c34)n2)n(C(C)C)n1 | HSA | 0 |
112,052,234 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(O)cc1C(F)(F)F | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(Nc2ccc(O)cc2C(F)(F)F)nc(N[C@H](C(=O)N[Dy])C2CC2)n1 | sEH | 0 |
289,419,590 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(Nc3ccc(C#N)cc3[N+](=O)[O-])nc(N3CCCC[C@@H]3C(=O)N[Dy])n2)s1 | sEH | 0 |
49,468,040 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nccn1-c1ncccc1CN | Nc1ncc(Cl)cc1Cl | Cc1cc(Br)cc(C(=O)N[Dy])c1Nc1nc(NCc2cccnc2-n2ccnc2C)nc(Nc2ncc(Cl)cc2Cl)n1 | sEH | 0 |
251,734,261 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CCN)C(=O)N1.Cl | Cl.Cl.NCc1ccc2scnc2c1 | CC1(C)CC(CCNc2nc(NCc3ccc4scnc4c3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(F)c3)n2)C(=O)N1 | HSA | 0 |
113,661,276 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | N#Cc1ccccc1N | Cc1cc(Nc2nc(Nc3ccccc3C#N)nc(N[C@H](C(=O)N[Dy])C3CCCCC3)n2)ccc1Cl | BRD4 | 0 |
102,288,578 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncccc2c1 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(Nc3ccc4ncccc4c3)nc(N[C@@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)cc1 | sEH | 0 |
71,322,078 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | CN1C(=O)Cc2cc(CN)ccc21.Cl | CN1C(=O)Cc2cc(CNc3nc(NCc4cn5cc(Br)ccc5n4)nc(N[C@@H](CCC(=O)OC4CCCCC4)C(=O)N[Dy])n3)ccc21 | BRD4 | 0 |
212,276,958 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cn1 | N#Cc1cncnc1N | N#Cc1cncnc1Nc1nc(Nc2ccc(F)cn2)nc(Nc2cccc(Cl)c2C(=O)N[Dy])n1 | BRD4 | 0 |
290,269,008 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | NCC1(O)CC1 | O=C(N[Dy])[C@H]1CCN1c1nc(NCC2CCN(CC(F)F)CC2)nc(NCC2(O)CC2)n1 | BRD4 | 0 |
45,814,832 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(C)=O | Nc1ccc(Br)c(F)n1 | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(NCC(C)S(C)=O)nc(Nc2ccc(Br)c(F)n2)n1 | sEH | 0 |
134,993,963 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | NC[C@@H]1CCC(=O)N1 | O=C1CC[C@@H](CNc2nc(Nc3c(Br)cc(F)cc3C(=O)N[Dy])nc(Nc3cccc4cnccc34)n2)N1 | sEH | 0 |
77,982,870 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1cc(Br)c(Br)s1 | NCc1nc2ccccc2s1 | O=C(N[Dy])C1(Nc2nc(NCCc3cc(Br)c(Br)s3)nc(NCc3nc4ccccc4s3)n2)CCCC1 | BRD4 | 0 |
15,242,793 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | Nc1ncnc2c1ncn2C1CCCCO1 | NCCN1CCCOCC1 | CC(C)(C)OC(=O)N1CCN(c2nc(NCCN3CCCOCC3)nc(Nc3ncnc4c3ncn4C3CCCCO3)n2)C1C(=O)N[Dy] | BRD4 | 0 |
292,570,327 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | CCC(C)(O)CCN | CCC(C)(O)CCNc1nc(NCCC2CN(c3ncnc4[nH]ncc34)c3ccccc32)nc(N2C[C@@H](O)C[C@@H]2C(=O)N[Dy])n1 | HSA | 0 |
155,830,328 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1ocnc1CN.Cl | Nc1ccc2c(c1)COC2=O | CC(C)(C)c1ocnc1CNc1nc(Nc2ccc3c(c2)COC3=O)nc(Nc2cc(-n3cccn3)ccc2C(=O)N[Dy])n1 | sEH | 0 |
177,909,097 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | Cl.Nc1ccc(O)cc1Cl | CSc1ccc(CNc2nc(Nc3ccc(O)cc3Cl)nc(Nc3cc([N+](=O)[O-])ccc3C(=O)N[Dy])n2)cc1C#N | HSA | 0 |
147,707,954 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCCO1 | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | Cc1cc(CNc2nc(NC[C@@H]3CCCO3)nc(Nc3c(Cl)cccc3C(=O)N[Dy])n2)ccc1Oc1ccc(Cl)cc1Cl | sEH | 0 |
204,218,788 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | CS(=O)(=O)CC1(CN)CCOCC1.Cl | CS(=O)(=O)CC1(CNc2nc(NCCn3cnc4ccsc4c3=O)nc(Nc3ccc([N+](=O)[O-])c(C(=O)N[Dy])c3)n2)CCOCC1 | HSA | 0 |
125,341,207 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Nc1ccc2nccnc2c1 | CC(CNc1nc(Nc2ccc3nccnc3c2)nc(N[C@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | HSA | 0 |
223,553,870 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | COC(CN)CC(N)=O.Cl | Nc1ccc(-c2cnco2)cc1 | COC(CNc1nc(Nc2ccc(-c3cnco3)cc2)nc(Nc2nc(C(F)(F)F)c(C(=O)N[Dy])s2)n1)CC(N)=O | sEH | 0 |
132,934,909 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1cccc(N)c1 | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(Nc3cccc(C(C)=O)c3)nc(Nc3c(Br)cc(C(=O)N[Dy])cc3Br)n2)nc1C | HSA | 0 |
211,924,595 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2(C1)CC2(F)F | Cc1cc(CN)c(C)[nH]1 | Cc1cc(CNc2nc(NCC3CC4(C3)CC4(F)F)nc(Nc3cccc(Cl)c3C(=O)N[Dy])n2)c(C)[nH]1 | sEH | 0 |
156,526,491 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CCOC1 | CC(O)(CN)c1ccsc1 | CC(O)(CNc1nc(NCC2(CO)CCOC2)nc(Nc2cc(-n3cccn3)ccc2C(=O)N[Dy])n1)c1ccsc1 | BRD4 | 0 |
145,152,452 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(C)nc1CN.Cl.Cl | Nc1nc(Cl)c(C=O)c(Cl)n1 | COc1ccc(C)nc1CNc1nc(Nc2nc(Cl)c(C=O)c(Cl)n2)nc(Nc2c(Cl)cc(Cl)nc2C(=O)N[Dy])n1 | sEH | 0 |
165,463,982 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | NCc1ccc(F)nc1 | O=C(N[Dy])c1ccc(C(=O)O)c(Nc2nc(NCc3ccc(F)nc3)nc(Nc3ccc4c(c3)CCC4=O)n2)c1 | sEH | 0 |
260,794,235 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Cc1ccnc(Cl)c1N | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | Cc1ccnc(Cl)c1Nc1nc(NC[C@@H]2C[C@H](F)CN2Cc2ccnn2C)nc(N[C@H](CC(=O)N[Dy])c2cccs2)n1 | sEH | 0 |
60,357,333 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cc1nc(N)ccc1[N+](=O)[O-] | CN(Cc1ccco1)Cc1ccccc1CN | Cc1cccc(Nc2nc(NCc3ccccc3CN(C)Cc3ccco3)nc(Nc3ccc([N+](=O)[O-])c(C)n3)n2)c1C(=O)N[Dy] | BRD4 | 0 |
224,424,718 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Nc1ncncc1Br | N#Cc1ccccc1N | N#Cc1ccccc1Nc1nc(Nc2nc(C(F)(F)F)c(C(=O)N[Dy])s2)nc(Nc2ncncc2Br)n1 | HSA | 0 |
132,836,244 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | Cc1nc(CN)oc1C.Cl.Cl | Cc1nc(CNc2nc(Nc3cn[nH]c3)nc(N[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)oc1C | BRD4 | 0 |
46,497,131 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CC1 | NCc1cc2c(s1)CCSC2 | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(NCc2cc3c(s2)CCSC3)nc(NCC2(O)CC2)n1 | sEH | 0 |
197,796,215 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCNC(=O)c1ccc(F)cc1 | Nc1cc(Br)cn2ccnc12 | O=C(NCCCNc1nc(Nc2ccc(Cl)c(C(=O)N[Dy])c2)nc(Nc2cc(Br)cn3ccnc23)n1)c1ccc(F)cc1 | sEH | 0 |
151,497,277 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(O)(CN)CN1CCOCC1 | CN1CCN(c2ccc(N)cc2F)CC1 | CN1CCN(c2ccc(Nc3nc(NCC(C)(O)CN4CCOCC4)nc(Nc4c(F)cccc4C(=O)N[Dy])n3)cc2F)CC1 | HSA | 0 |
160,417,814 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Nc1cc(Br)cn2ccnc12 | COc1ccc(Nc2nc(Nc3cc(Br)ccc3C(=O)N[Dy])nc(Nc3cc(Br)cn4ccnc34)n2)cc1OC | sEH | 0 |
86,363,244 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | COc1ncc(N)cn1 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | COc1ncc(Nc2nc(NCCCCN3C(=O)c4ccccc4C3=O)nc(N[C@@H](C(=O)N[Dy])C3CCCCC3)n2)cn1 | BRD4 | 0 |
237,488,113 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1ncccc1CO | Nc1ncnc2c1ncn2C1CCCCO1 | O=C(CC(Nc1nc(Nc2ncccc2CO)nc(Nc2ncnc3c2ncn3C2CCCCO2)n1)c1ccc(Br)cc1)N[Dy] | HSA | 0 |
198,546,317 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)cc1C#N.Cl | Cc1cc(N)ncn1 | COc1ccc(CNc2nc(Nc3cc(C)ncn3)nc(Nc3ccc(Cl)cc3C(=O)N[Dy])n2)cc1C#N | sEH | 0 |
255,815,350 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1ccc(-c2ccccc2)cn1 | NC1COC1 | O=C(C[C@@H](Nc1nc(Nc2ccc(-c3ccccc3)cn2)nc(NC2COC2)n1)c1ccc(Br)cc1)N[Dy] | HSA | 0 |
62,017,129 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(-c2ccccc2)c1 | Cn1nccc1N | Cc1ccccc1[C@@H](CC(=O)N[Dy])Nc1nc(Nc2ccnc(-c3ccccc3)c2)nc(Nc2ccnn2C)n1 | HSA | 0 |
51,056,135 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | CC1CC(CN)C(C)O1 | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCC2CC(C)OC2C)nc(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)n1 | sEH | 0 |
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