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 |
|---|---|---|---|---|---|---|
160,989,049 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1c(F)cccc1F | Nc1nc(=O)[nH]cc1Br | O=C(N[Dy])c1ccc(Br)cc1Nc1nc(Nc2nc(=O)[nH]cc2Br)nc(Nc2c(F)cccc2F)n1 | HSA | 0 |
51,798,268 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.NCCCCF | NCc1cccc(C(=O)N2CCCC2)c1 | Cc1cc(C)c(Nc2nc(NCCCCF)nc(NCc3cccc(C(=O)N4CCCC4)c3)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
20,615,384 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccnc(-c2ccccc2)c1 | Nc1cc(-c2ccccc2)[nH]n1 | CCC(C)C(Nc1nc(Nc2ccnc(-c3ccccc3)c2)nc(Nc2cc(-c3ccccc3)[nH]n2)n1)C(=O)N[Dy] | sEH | 0 |
98,893,841 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccc1CO | Cc1cnc(CN)o1.Cl | Cc1cnc(CNc2nc(Nc3cc(Br)ccc3CO)nc(N[C@@H](Cc3ccc(F)cc3)C(=O)N[Dy])n2)o1 | sEH | 0 |
277,995,810 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COC(=O)c1cc(N)cs1 | COc1c(N)ncnc1Cl | COC(=O)c1cc(Nc2nc(Nc3ccc(CC(=O)N[Dy])cc3)nc(Nc3ncnc(Cl)c3OC)n2)cs1 | BRD4 | 0 |
265,033,284 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | Nc1ccc2ncccc2c1 | COc1cncc(Nc2nc(Nc3ccc4ncccc4c3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)c1 | BRD4 | 0 |
217,033,854 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COCc1ccc(N)cc1 | COc1nc(C)nc(N)n1 | COCc1ccc(Nc2nc(Nc3nc(C)nc(OC)n3)nc(Nc3cccnc3C(=O)N[Dy])n2)cc1 | BRD4 | 0 |
82,711,537 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | Nc1cc(Br)ccc1CO | O=C(N[Dy])C1CCC(CNc2nc(Nc3cc(Br)ccc3CO)nc(Nc3cccnc3[N+](=O)[O-])n2)CC1 | HSA | 0 |
67,860,661 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CS(=O)(=O)c1ccc(N)cc1 | Cc1nn(C)c2ncc(CN)cc12.Cl | Cc1nn(C)c2ncc(CNc3nc(Nc4ccc(S(C)(=O)=O)cc4)nc(Nc4ccc(C#N)cc4C(=O)N[Dy])n3)cc12 | HSA | 0 |
100,678,013 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(C)c(CN)c1Br.Cl | CS(=O)C1(CN)CCC1 | Cc1sc(C)c(CNc2nc(NCC3(S(C)=O)CCC3)nc(N[C@@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)c1Br | sEH | 0 |
239,431,088 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Nc1c2c(cc3c1CCC3)CCC2 | Cl.Cl.NCc1ccncc1C(F)(F)F | O=C(CC1(Nc2nc(NCc3ccncc3C(F)(F)F)nc(Nc3c4c(cc5c3CCC5)CCC4)n2)CCCCC1)N[Dy] | sEH | 0 |
225,267,224 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cn(C(F)F)c2ccccc12 | NCc1cnc(N2CCOCC2)c(F)c1 | O=C(N[Dy])c1ccc(Cl)nc1Nc1nc(NCc2cnc(N3CCOCC3)c(F)c2)nc(NCc2cn(C(F)F)c3ccccc23)n1 | sEH | 0 |
204,872,837 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)c1nnc([C@H]2C[C@H](CN)[C@H](O)C2)[nH]1 | Nc1cc(F)c(F)c(F)c1 | CC(C)c1nnc([C@H]2C[C@H](CNc3nc(Nc4cc(F)c(F)c(F)c4)nc(Nc4ccc([N+](=O)[O-])cc4C(=O)N[Dy])n3)[C@H](O)C2)[nH]1 | sEH | 0 |
43,514,298 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | NCc1nc(-c2ccsc2)no1 | CSc1ncc(Nc2nc(NCc3nc(-c4ccsc4)no3)nc(Nc3nc(-c4ccc(Cl)c(Cl)c4)cs3)n2)c(C(=O)N[Dy])n1 | BRD4 | 0 |
266,658,199 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccs1 | Cl.NCC1(OCCO)CCS(=O)(=O)C1 | O=C(C[C@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCc2cccs2)nc(NCC2(OCCO)CCS(=O)(=O)C2)n1)N[Dy] | HSA | 0 |
149,907,041 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccsc1C(F)(F)F | Nc1n[nH]c2cc(Cl)ccc12 | O=C(N[Dy])c1cc(F)c(Nc2nc(NCc3ccsc3C(F)(F)F)nc(Nc3n[nH]c4cc(Cl)ccc34)n2)c(F)c1 | sEH | 0 |
96,362,950 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | CC1Cc2cc(CN)ccc2O1 | CC1Cc2cc(CNc3nc(NCc4ccc(-n5cncn5)cc4)nc(N[C@@H](Cc4ccc(Cl)cc4Cl)C(=O)N[Dy])n3)ccc2O1 | HSA | 0 |
267,114,104 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cscc1N.Cl | NCc1ccon1 | COC(=O)c1cscc1Nc1nc(NCc2ccon2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | sEH | 0 |
215,372,371 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCSC1 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | CNC(=O)c1cc(Oc2ccc(Nc3nc(NCC4(O)CCSC4)nc(Nc4cccc([N+](=O)[O-])c4C(=O)N[Dy])n3)cc2)ccn1 | HSA | 0 |
236,669,404 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | COc1cc2c(cc1CN)OCO2 | Cc1cccc(OCCCN)c1C.Cl | COc1cc2c(cc1CNc1nc(NCCCOc3cccc(C)c3C)nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n1)OCO2 | HSA | 0 |
24,116,379 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | CN1CC2(CCC1CN)CC2.Cl.Cl | Nc1cc(CO)ccn1 | CCc1cccc(Nc2nc(NCC3CCC4(CC4)CN3C)nc(Nc3cc(CO)ccn3)n2)c1C(=O)N[Dy] | BRD4 | 0 |
175,693,821 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(CN)cn1.Cl.Cl | COc1cccc(-c2cc(N)on2)c1 | COc1cccc(-c2cc(Nc3nc(NCc4cnc(OC)cn4)nc(Nc4cc(F)ccc4C(=O)N[Dy])n3)on2)c1 | BRD4 | 0 |
276,385,177 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC1CC2(CC2)CO1 | Cc1ccc(Cl)c(N)c1 | Cc1ccc(Cl)c(Nc2nc(NCC3CC4(CC4)CO3)nc(N3CCC[C@@H]3CC(=O)N[Dy])n2)c1 | HSA | 0 |
144,435,675 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1ccno1 | Nc1nccc(Cl)n1 | O=C(N[Dy])c1nc(Cl)c(Cl)c(Nc2nc(NCCc3ccno3)nc(Nc3nccc(Cl)n3)n2)c1Cl | BRD4 | 0 |
134,442,774 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nccnc1N | CC(C)c1nnc([C@H]2C[C@H](CN)[C@H](O)C2)[nH]1 | Cc1nccnc1Nc1nc(NC[C@H]2C[C@H](c3nnc(C(C)C)[nH]3)C[C@H]2O)nc(Nc2c(Br)cc(F)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
41,292,820 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(OC(F)F)c1 | CCC(C)(O)CCN | CCC(C)(O)CCNc1nc(Nc2cccc(OC(F)F)c2)nc(Nc2c(C(=O)N[Dy])ccnc2OC)n1 | HSA | 0 |
258,877,587 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Cl.NCc1noc(C2CCOCC2)n1 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3noc(C4CCOCC4)n3)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)CC1 | BRD4 | 0 |
107,169,650 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-c1csc(N)n1 | Cl.NCc1noc(C2CCOCC2)n1 | Cc1ccccc1-c1csc(Nc2nc(NCc3noc(C4CCOCC4)n3)nc(N[C@@H](Cc3ccsc3)C(=O)N[Dy])n2)n1 | sEH | 0 |
12,217,835 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1c(F)ccc(F)c1CN.Cl | Nc1cc(-c2ccccc2)[nH]n1 | COc1c(F)ccc(F)c1CNc1nc(Nc2cc(-c3ccccc3)[nH]n2)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | sEH | 0 |
119,157,111 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cccnc1NC(=O)CCN.Cl.Cl | Cl.NC[C@@H]1CCCO1 | Cc1cccnc1NC(=O)CCNc1nc(NC[C@@H]2CCCO2)nc(N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
48,917,410 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1cccc(F)n1 | NCCc1nccc(C2CC2)n1 | Cc1cc(Br)c(Nc2nc(NCCc3nccc(C4CC4)n3)nc(Nc3cccc(F)n3)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
13,482,789 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | NCC1(O)CCCC1 | Cc1ccccc1-n1nc(C)c(CNc2nc(NCC3(O)CCCC3)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)c1C | BRD4 | 0 |
153,903,730 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)cn1 | Nc1ccc(N2CCOCC2)cn1 | COc1cnc(Nc2nc(Nc3ccc(N4CCOCC4)cn3)nc(Nc3c(I)cccc3C(=O)N[Dy])n2)cn1 | HSA | 0 |
149,063,305 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cn1 | Nc1nc(Cl)c(C=O)c(Cl)n1 | O=Cc1c(Cl)nc(Nc2nc(Nc3ccc(Cl)cn3)nc(Nc3c(F)cc(Br)cc3C(=O)N[Dy])n2)nc1Cl | HSA | 0 |
55,043,384 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC1 | Nc1nc2cc(Br)ccn2n1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCC2CCCC2)nc(Nc2nc3cc(Br)ccn3n2)n1 | sEH | 0 |
260,659,010 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | COc1cccc(F)c1CN | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(NCc2c(F)cccc2OC)nc(N[C@H](CC(=O)N[Dy])c2cccs2)n1 | sEH | 0 |
109,745,732 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(=O)c(O)co1 | NCc1cc(F)cc(F)c1 | O=C(N[Dy])[C@H](Cc1cscn1)Nc1nc(NCc2cc(F)cc(F)c2)nc(NCc2cc(=O)c(O)co2)n1 | sEH | 0 |
97,003,284 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | CNC(=O)C(O)CN.Cl | CNC(=O)C(O)CNc1nc(Nc2nc3ccccc3c3c2ncn3CC(C)C)nc(N[C@@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | BRD4 | 0 |
244,490,199 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | Cc1sc(CCNc2nc(NC[C@H]3CC[C@H](C(N)=O)CC3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n2)nc1-c1ccccc1 | BRD4 | 0 |
283,026,585 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | Nc1ccnc(Cl)c1 | O=C(N[Dy])[C@@H]1CSCN1c1nc(Nc2ccnc(Cl)c2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1 | BRD4 | 0 |
84,667,753 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCC[C@@H]1COC[C@H]1O | Cl.NCc1cocn1 | O=C(N[Dy])c1cccc(CNc2nc(NCC[C@@H]3COC[C@H]3O)nc(NCc3cocn3)n2)c1 | HSA | 0 |
7,583,457 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nc(F)cc(F)n1 | Cc1cccc(CCCN)n1 | C=CCC(Nc1nc(NCCCc2cccc(C)n2)nc(Nc2nc(F)cc(F)n2)n1)C(=O)N[Dy] | BRD4 | 0 |
123,354,740 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | COc1cccc(F)c1CN | COc1cc(Nc2nc(NCc3c(F)cccc3OC)nc(N[C@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)ccn1 | sEH | 0 |
206,345,728 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(Cl)ccc1N | Cl.NCC(=O)NC1CCC1 | Cc1nc(Cl)ccc1Nc1nc(NCC(=O)NC2CCC2)nc(Nc2ccc3cc(C(=O)N[Dy])ccc3c2)n1 | HSA | 0 |
93,320,816 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC/C=C/Br | Nc1cc(C(F)(F)F)cnc1Cl | O=C(N[Dy])[C@H](Cc1ccc(Br)cc1)Nc1nc(NC/C=C/Br)nc(Nc2cc(C(F)(F)F)cnc2Cl)n1 | sEH | 0 |
56,072,374 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Cl.NCc1cncc(F)c1 | Cl.NCCNC(N)=O | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCCNC(N)=O)nc(NCc3cncc(F)c3)n2)cc1 | HSA | 0 |
241,585,357 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc2c1OCO2 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3cccc4c3OCO4)nc(N3CCC[C@@H]3COCC(=O)N[Dy])n2)CC1 | HSA | 0 |
176,388,928 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCOCC2)c1 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(Nc3cccc(N4CCOCC4)c3)nc(Nc3cc(F)ccc3C(=O)N[Dy])n2)cc1 | HSA | 0 |
287,279,605 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC12CC=CC(C1)OC2 | CN(C)C1(CN)CCSC1 | CN(C)C1(CNc2nc(NCC34CC=CC(C3)OC4)nc(N3c4ccccc4C[C@H]3C(=O)N[Dy])n2)CCSC1 | HSA | 0 |
248,165,481 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)cnc1Cl | CC(CN)N1CCC1 | CC(CNc1nc(Nc2cc(Cl)cnc2Cl)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2Cl)n1)N1CCC1 | BRD4 | 0 |
270,431,020 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c2ccccc2n1 | Cc1nc(CN)ccc1C(C)O.Cl.Cl | COc1cc(CNc2nc(NCc3ccc(C(C)O)c(C)n3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)c2ccccc2n1 | HSA | 0 |
84,942,678 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | NCc1cnc(N2CCOCC2)c(F)c1 | O=C(N[Dy])c1cccc(CNc2nc(NCc3cnc(N4CCOCC4)c(F)c3)nc(Nc3ncc(F)cn3)n2)c1 | BRD4 | 0 |
176,740,952 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)c(Cl)cc1N | Cl.NCC1CC12CCOCC2 | COc1cc(F)c(Cl)cc1Nc1nc(NCC2CC23CCOCC3)nc(Nc2cc(I)ccc2C(=O)N[Dy])n1 | sEH | 0 |
96,588,666 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | Cl.NCCc1ccno1 | N#Cc1ncc(Nc2nc(NCCc3ccno3)nc(N[C@@H](Cc3ccc(Cl)cc3Cl)C(=O)N[Dy])n2)cc1C(F)(F)F | BRD4 | 0 |
53,600,062 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | COC1(CN)CCOC1.Cl | COCCNC(=O)CN.Cl | COCCNC(=O)CNc1nc(NCC2(OC)CCOC2)nc(Nc2c(C(=O)N[Dy])ccc(C)c2C)n1 | HSA | 0 |
136,479,691 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | COc1ncc(N)cc1C(F)(F)F | CCOC(=O)c1c(C)csc1N | CCOC(=O)c1c(C)csc1Nc1nc(Nc2cnc(OC)c(C(F)(F)F)c2)nc(Nc2c(C(=O)N[Dy])cc(Cl)c(Br)c2F)n1 | HSA | 0 |
213,737,523 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nc(Cl)c(Cl)nc1N | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(NCc2cn3cc(Br)ccc3n2)nc(Nc2cccc(I)c2C(=O)N[Dy])n1 | BRD4 | 0 |
55,748,549 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COC(=O)c1ccc(N)cc1O | Cc1[nH][nH]c(=O)c1CCN | COC(=O)c1ccc(Nc2nc(NCCc3c(C)[nH][nH]c3=O)nc(NC(CC(=O)N[Dy])c3ccc(C)cc3)n2)cc1O | sEH | 0 |
121,910,916 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2[nH]ccc12 | COc1cc(CN)sn1.Cl.Cl | COc1cc(CNc2nc(Nc3cccc4[nH]ccc34)nc(N[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)sn1 | BRD4 | 0 |
246,297,257 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1=CCN(CCN)CC1.Cl.Cl | CC1CCCC(CN)O1 | CC1=CCN(CCNc2nc(NCC3CCCC(C)O3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)CC1 | sEH | 0 |
273,352,847 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2[nH]ccc12 | COC1(OC)CC(CN)C1 | COC1(OC)CC(CNc2nc(Nc3cccc4[nH]ccc34)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)C1 | sEH | 0 |
269,541,348 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nccnc1N | Cl.NCCCOc1cccc(F)c1 | Cc1nccnc1Nc1nc(NCCCOc2cccc(F)c2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1 | BRD4 | 0 |
48,039,322 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CCOC(=O)c1ccc(O)c(N)c1 | Cl.NCc1ccnc(C(N)=O)c1 | CCOC(=O)c1ccc(O)c(Nc2nc(NCc3ccnc(C(N)=O)c3)nc(Nc3c(Br)cc(C)cc3C(=O)N[Dy])n2)c1 | HSA | 0 |
252,706,972 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)cc(Cl)n1 | Cc1ccc([N+](=O)[O-])c(N)n1 | Cc1ccc([N+](=O)[O-])c(Nc2nc(Nc3nc(Cl)cc(Cl)n3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(F)c3)n2)n1 | HSA | 0 |
213,514,694 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])s1 | NCc1cccnc1OC(F)F | O=C(N[Dy])c1c(F)cccc1Nc1nc(NCc2cccnc2OC(F)F)nc(Nc2ncc([N+](=O)[O-])s2)n1 | sEH | 0 |
253,105,307 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | Nc1cnc(Cl)nc1 | Cc1cc(C)nc(Nc2nc(Nc3cnc(Cl)nc3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccccc3Cl)n2)n1 | sEH | 0 |
25,173,566 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | CCOC(CN)CN(C)C | Nc1ccc(CC2COC(=O)N2)cc1 | CCOC(CNc1nc(Nc2ccc(CC3COC(=O)N3)cc2)nc(N(C)[C@@H](CC2CCCCC2)C(=O)N[Dy])n1)CN(C)C | sEH | 0 |
79,655,140 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | CCON(CC)C(=O)CN.Cl | Cl.Cl.NCC(=O)Nc1nccs1 | CCON(CC)C(=O)CNc1nc(NCC(=O)Nc2nccs2)nc(NC2(C(=O)N[Dy])CCOCC2)n1 | HSA | 0 |
180,692,318 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cc1 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | O=C(N[Dy])c1cc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(Nc3cc(F)c(F)cc3[N+](=O)[O-])n2)ccc1Br | sEH | 0 |
193,553,329 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccccc1N | Cl.NCCc1ccno1 | N#Cc1ccccc1Nc1nc(NCCc2ccno2)nc(Nc2ccc(C(=O)N[Dy])cc2OC(F)(F)F)n1 | HSA | 0 |
26,692,486 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC(F)(F)C(N)=O | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(NCC(F)(F)C(N)=O)nc(NC(CC(=O)OC)C(=O)N[Dy])n1 | HSA | 0 |
242,380,824 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | Cl.Cl.NCc1nccn1-c1ccccc1 | Nc1ccc2nsnc2c1 | O=C(COc1cccc(-c2csc(Nc3nc(NCc4nccn4-c4ccccc4)nc(Nc4ccc5nsnc5c4)n3)n2)c1)N[Dy] | BRD4 | 0 |
185,538,974 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | C[Si](C)(C)C#Cc1ccc(N)cn1 | Cc1ccc(N)c(CO)c1 | Cc1ccc(Nc2nc(Nc3ccc(C#C[Si](C)(C)C)nc3)nc(Nc3ccc(C(=O)N[Dy])c(F)c3)n2)c(CO)c1 | sEH | 0 |
279,053,783 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CN1CC2(CCC1CN)CC2.Cl.Cl | Nc1nc2c(Br)cccc2s1 | CN1CC2(CCC1CNc1nc(Nc3nc4c(Br)cccc4s3)nc(N3CCCC[C@H]3C(=O)N[Dy])n1)CC2 | sEH | 0 |
283,634,371 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(C(C)C)n1 | NCCC1CCOC1 | Cc1cc(Nc2nc(NCCC3CCOC3)nc(N3[C@H](C(=O)N[Dy])C[C@@H]4CCCC[C@@H]43)n2)n(C(C)C)n1 | HSA | 0 |
55,446,459 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2nccnc2c1 | Nc1cc(Br)ccn1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(Nc2ccc3nccnc3c2)nc(Nc2cc(Br)ccn2)n1 | BRD4 | 0 |
155,653,278 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)C(=O)CCC2 | Nc1ncnc2c1ncn2C1CCCCO1 | O=C1CCCc2ccc(Nc3nc(Nc4c(OC(F)(F)F)cccc4C(=O)N[Dy])nc(Nc4ncnc5c4ncn5C4CCCCO4)n3)cc21 | BRD4 | 0 |
152,369,328 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)(F)F)c(Cl)c1 | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | O=C(N[Dy])c1cccc(F)c1Nc1nc(NCc2nnc(C3CCOC3)[nH]2)nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)n1 | BRD4 | 0 |
60,188,260 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | COc1ccc(N)cc1OC | Cc1cc(N)ncn1 | COc1ccc(Nc2nc(Nc3cc(C)ncn3)nc(Nc3cccc(C)c3C(=O)N[Dy])n2)cc1OC | HSA | 0 |
79,553,947 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | COCCNC(=O)CN.Cl | COCCNC(=O)CNc1nc(NCCSC(C)=O)nc(NC2(C(=O)N[Dy])CCOCC2)n1 | HSA | 0 |
264,548,996 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)nc1 | NCC1(C2CC2)CCCO1 | O=C(C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc(NCC2(C3CC3)CCCO2)nc(Nc2ccc(Cl)nc2)n1)N[Dy] | sEH | 0 |
137,542,176 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)nc1 | Nc1nnn[nH]1 | COc1ccc(Nc2nc(Nc3nnn[nH]3)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3F)n2)nc1 | BRD4 | 0 |
20,929,316 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1c(F)cc(N)cc1F | CS(=O)(=O)NC(=O)CCN.Cl | CCCCC(Nc1nc(NCCC(=O)NS(C)(=O)=O)nc(Nc2cc(F)c(OC)c(F)c2)n1)C(=O)N[Dy] | sEH | 0 |
251,558,820 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCCC2)c1 | Cc1nnsc1CN | Cc1nnsc1CNc1nc(Nc2cccc(N3CCCC3)c2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1 | BRD4 | 0 |
196,828,060 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | Nc1nccc2cccnc12 | N#Cc1ncc(Nc2nc(Nc3ccc(C(F)(F)F)cc3C(=O)N[Dy])nc(Nc3nccc4cccnc34)n2)cc1C(F)(F)F | HSA | 0 |
116,099,527 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | NCCc1ccncc1F | O=C(N[Dy])[C@@H](CC1CCCC1)Nc1nc(NCCc2ccncc2F)nc(NCCS(=O)(=O)c2ccc(Cl)cc2)n1 | HSA | 0 |
199,119,514 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccncn1 | Cl.NCC1CCC2(CCC2)CO1 | O=C(N[Dy])c1cc(Cl)ccc1Nc1nc(NCc2ccncn2)nc(NCC2CCC3(CCC3)CO2)n1 | HSA | 0 |
211,487,778 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOc1ccnc(N)c1 | NCC1CCC2CC2C1 | CCOc1ccnc(Nc2nc(NCC3CCC4CC4C3)nc(Nc3cccc(Cl)c3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
136,571,517 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(CO)c1 | NCc1nc2ccccc2s1 | Cc1ccc(Nc2nc(NCc3nc4ccccc4s3)nc(Nc3c(C(=O)N[Dy])cc(Cl)c(Br)c3F)n2)c(CO)c1 | BRD4 | 0 |
129,420,943 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | NCC1(O)CCCC1 | O=C(N[Dy])[C@@H]1C=C[C@H](Nc2nc(NCC3(O)CCCC3)nc(Nc3cc(F)c(F)cc3[N+](=O)[O-])n2)C1 | HSA | 0 |
180,578,280 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc2c1OCO2 | COc1ccc(N)nc1 | COc1ccc(Nc2nc(NCc3cccc4c3OCO4)nc(Nc3ccc(Br)c(C(=O)N[Dy])c3)n2)nc1 | BRD4 | 0 |
8,267,396 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1cc(F)c(Cl)cc1F | CC(C)(C)c1cc(N)n[nH]1 | C=CCC[C@@H](Nc1nc(NCc2cc(F)c(Cl)cc2F)nc(Nc2cc(C(C)(C)C)[nH]n2)n1)C(=O)N[Dy] | sEH | 0 |
224,687,961 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(C)nc1CN.Cl.Cl | NCc1nc2ccccc2s1 | COc1ccc(C)nc1CNc1nc(NCc2nc3ccccc3s2)nc(Nc2nc(Cl)ccc2C(=O)N[Dy])n1 | BRD4 | 0 |
279,679,894 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCCN1CC2CCC1C2 | NCCN1CC2CCC1C2 | O=C(N[Dy])[C@@H]1CCCCN1c1nc(NCCN2CC3CCC2C3)nc(NCCN2CC3CCC2C3)n1 | HSA | 0 |
44,616,745 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nc(C2CC2)cs1 | Nc1nc(C2CC2)cs1 | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(Nc2nc(C3CC3)cs2)nc(Nc2nc(C3CC3)cs2)n1)C(=O)N[Dy] | HSA | 0 |
235,822,922 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | CN1CCN(Cc2cccc(N)c2)CC1 | CN1CCN(Cc2cccc(Nc3nc(NCc4ccc(O)c5ncccc45)nc(N4Cc5ccccc5C4C(=O)N[Dy])n3)c2)CC1 | sEH | 0 |
86,568,000 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn[nH]c1 | Cc1ccc(S(C)(=O)=O)cc1N | Cc1ccc(S(C)(=O)=O)cc1Nc1nc(NCc2cn[nH]c2)nc(N[C@@H](C(=O)N[Dy])C2CCCCC2)n1 | BRD4 | 0 |
192,081,501 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cc1c(CN)oc2ccc(F)cc12.Cl | COCC1(CN)CCCCC1 | COCC1(CNc2nc(NCc3oc4ccc(F)cc4c3C)nc(Nc3ccc(C(=O)N[Dy])cc3O)n2)CCCCC1 | BRD4 | 0 |
180,114,844 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(Cl)ncc1N | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1Nc1nc(Nc2ccc(Br)c(C(=O)N[Dy])c2)nc(Nc2cnc(Cl)cc2C)n1 | HSA | 0 |
206,561,345 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc[nH]c1=O | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(NCc2ccc[nH]c2=O)nc(Nc2ccc3cc(C(=O)N[Dy])ccc3c2)n1 | sEH | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.