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 |
|---|---|---|---|---|---|---|
167,736,217 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | Cl.Cl.NCc1ccc(O)c2ncccc12 | O=C(N[Dy])c1ccc(Cl)c(Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3nc(NCc4ccc(F)cc4)ccc3[N+](=O)[O-])n2)c1 | HSA | 1 |
271,735,514 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.N=C(N)CCCN | Cl.NCC1CCOCC12CCCC2 | N=C(CCCN)Nc1nc(NCC2CCOCC23CCCC3)nc(N[C@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1 | sEH | 1 |
123,340,377 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1c(N)cccc1F | NCC1(CO)CC=CC1 | COc1c(F)cccc1Nc1nc(NCC2(CO)CC=CC2)nc(N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | BRD4 | 1 |
203,584,519 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(Br)c1 | Nc1nc(Cl)c2[nH]cnc2n1 | O=C(N[Dy])c1cc(I)ccc1Nc1nc(Nc2ccc([N+](=O)[O-])c(Br)c2)nc(Nc2nc(Cl)c3[nH]cnc3n2)n1 | HSA | 1 |
74,755,141 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | CSSCCN.Cl | CSSCCNc1nc(NCc2nnc(-c3ccncc3)[nH]2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | HSA | 1 |
229,108,134 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSC1(CN)CCOCC1.Cl | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | CSC1(CNc2nc(NCC3(c4ccc(Cl)cc4Cl)CCCC3)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)CCOCC1 | BRD4 | 1 |
127,557,447 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | Cl.Cn1cc(N)ccc1=O | CCC(CNc1nc(Nc2ccc(=O)n(C)c2)nc(N[C@H](Cc2csc3ccccc23)C(=O)N[Dy])n1)Oc1ccccc1C | BRD4 | 1 |
218,391,084 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc2n(n1)CCCO2 | Nc1ccc([N+](=O)[O-])c(Br)c1 | O=C(N[Dy])c1cc(Nc2nc(NCc3cc4n(n3)CCCO4)nc(Nc3ccc([N+](=O)[O-])c(Br)c3)n2)ccn1 | BRD4 | 1 |
185,720,305 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cncc(F)c3)nc(NCc3nnc(C4CCOC4)[nH]3)n2)cc1F | HSA | 1 |
167,452,768 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cc1ccc(N)cc1Br | Cc1ccc(Nc2nc(NCCC3CSC3)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)cc1Br | HSA | 1 |
97,775,250 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CN1CCCC1=O | Nc1ccc2c(c1)CNC2=O | O=C1NCc2cc(Nc3nc(NCc4ccccc4CN4CCCC4=O)nc(N[C@@H](Cc4ccc(F)c(F)c4)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
82,214,666 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn[nH]c1 | Cn1ncc(C#N)c1N | Cn1ncc(C#N)c1Nc1nc(NCc2cn[nH]c2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
148,528,707 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | COc1cc(CN)sn1.Cl.Cl | COc1cc(CNc2nc(Nc3ccc(O)c(C)c3)nc(Nc3c(F)cc(Br)cc3C(=O)N[Dy])n2)sn1 | BRD4 | 1 |
288,783,829 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | CC(CN)c1nccs1 | CC(CNc1nc(Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)nc(N2CCCC[C@@H]2C(=O)N[Dy])n1)c1nccs1 | HSA | 1 |
97,834,887 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1cccc(OCCCN)c1C.Cl | Cc1cccc(OCCCNc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)c1C | BRD4 | 1 |
250,632,986 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Cl.NCC1CCOCC12CCCC2 | CC(CNc1nc(NCC2CCOCC23CCCC3)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 1 |
195,691,090 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | Nc1cc(Br)ccn1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3nnc4ncccn34)nc(Nc3cc(Br)ccn3)n2)cn1 | HSA | 1 |
228,710,503 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1Cl | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | O=C(N[Dy])c1ccc(NCc2cnc3nc(Nc4nc(Nc5ccncc5Cl)nc(Nc5n[nH]c6ccc([N+](=O)[O-])cc56)n4)[nH]c(=O)c3n2)cc1 | HSA | 1 |
72,582,204 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1noc(C2CCOCC2)n1 | Nc1ccc2c(c1)CNC2=O | O=C1NCc2cc(Nc3nc(NCc4noc(C5CCOCC5)n4)nc(NC(CC4CCCCC4)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
18,784,872 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(N)cc1Cl.Cl | COC[C@H](CN)OC | COC[C@H](CNc1nc(Nc2ccc(OC)c(Cl)c2)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1)OC | BRD4 | 1 |
273,486,071 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | COC(=O)c1cc(N)ccc1C | COC(=O)c1cc(Nc2nc(Nc3ccccc3N3CCN(C(=O)OC(C)(C)C)CC3)nc(N[C@@H](CC(=O)N[Dy])c3ccc(F)cc3)n2)ccc1C | sEH | 1 |
103,061,470 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(NCc3cnc4n3CCOC4)nc(N[C@@H](Cc3ccccc3F)C(=O)N[Dy])n2)c1 | HSA | 1 |
83,315,867 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncccc1F | Cc1nnc(N)o1 | Cc1nnc(Nc2nc(NCc3ncccc3F)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)o1 | sEH | 1 |
83,334,716 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NC1CCC(=O)CC1 | Cn1ncc(C#N)c1N | Cn1ncc(C#N)c1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(NC2CCC(=O)CC2)n1 | sEH | 1 |
168,248,575 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | CS(=O)(=O)Nc1ccc(-c2csc(Nc3nc(NCC=Cc4cccnc4)nc(Nc4cc(Cl)cc(C(=O)N[Dy])c4)n3)n2)cc1 | HSA | 1 |
127,806,744 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)cnc1N | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1cc(C#N)cnc1Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(N[C@H](Cc2csc3ccccc23)C(=O)N[Dy])n1 | BRD4 | 1 |
83,295,035 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc[n+]([O-])c1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3ccc[n+]([O-])c3)nc(NCC3(O)C4C5CC6C7C5CC4C7C63)n2)CC1 | sEH | 1 |
129,548,254 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ncccc12 | Nc1cc[nH]c(=O)c1 | O=C(N[Dy])[C@@H]1C=C[C@H](Nc2nc(Nc3cc[nH]c(=O)c3)nc(Nc3cccc4ncccc34)n2)C1 | HSA | 1 |
82,562,654 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccc1F | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | O=C(N[Dy])C1CCC(CNc2nc(NCCc3nnc4c(=O)[nH]ccn34)nc(Nc3cc(Cl)ccc3F)n2)CC1 | sEH | 1 |
18,845,339 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CSc1ccc(CN)cc1C#N.Cl | Nc1ncnc(=O)[nH]1 | CSc1ccc(CNc2nc(Nc3ncnc(=O)[nH]3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)cc1C#N | sEH | 1 |
96,634,817 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | O=C1CCC(N2C(=O)c3cccc(Nc4nc(NCCC5CSC5)nc(N[C@@H](Cc5ccc(Cl)cc5Cl)C(=O)N[Dy])n4)c3C2=O)C(=O)N1 | sEH | 1 |
18,966,368 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1nnc(CCCN)s1.Cl | Cl.Cl.NCc1cncc(F)c1 | Cc1nnc(CCCNc2nc(NCc3cncc(F)c3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)s1 | sEH | 1 |
39,691,070 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.Cl.NCC=Cc1cccnc1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCC=Cc3cccnc3)nc(Nc3cccc(OC)c3C(=O)N[Dy])n2)c1 | sEH | 1 |
195,247,153 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | Cl.Cl.NCC#Cc1cccnc1 | CO[C@@H]1COC[C@H]1n1cc(CNc2nc(NCC#Cc3cccnc3)nc(Nc3ccc(C(=O)N[Dy])nc3)n2)nn1 | HSA | 1 |
189,739,650 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | NCc1ccc(NC(=O)c2ccco2)cc1 | CNC(=O)c1ccc(Nc2nc(NCc3ccc(NC(=O)c4ccco4)cc3)nc(Nc3ccc(C(=O)N[Dy])cc3Cl)n2)cc1F | BRD4 | 1 |
82,731,731 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cnccn1 | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cnccn2)n1 | sEH | 1 |
82,643,450 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)(F)F)c(Cl)c1 | Nc1c2c(cc3c1CCC3)CCC2 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccc(OC(F)(F)F)c(Cl)c3)nc(Nc3c4c(cc5c3CCC5)CCC4)n2)CC1 | sEH | 1 |
80,914,056 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | NCc1ccc(CN2CCCC2=O)cc1 | COc1cncc(Nc2nc(NCc3ccc(CN4CCCC4=O)cc3)nc(NC3(C(=O)N[Dy])CCc4ccccc43)n2)c1 | BRD4 | 1 |
267,313,943 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)nn1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | Cc1ccc(Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)nn1 | sEH | 1 |
234,557,488 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | CSCc1nnc(CN)[nH]1.Cl | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3nnc(CSC)[nH]3)nc(N3CC(C(=O)N[Dy])C3)n2)c1 | HSA | 1 |
82,322,216 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccno1 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(NCCNC(=O)c3ccno3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
128,136,640 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | Cc1csc(N)n1 | Cc1csc(Nc2nc(NCc3nnc4ncccn34)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)n1 | HSA | 1 |
279,430,816 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1c(CN)n[nH]c1=O | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(NCc2n[nH]c(=O)n2C)nc(N2CCCC[C@H]2C(=O)N[Dy])n1 | HSA | 1 |
104,510,860 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | Cc1cccc2sc(N)nc12 | Cc1cccc2sc(Nc3nc(Nc4cn[nH]c4)nc(N[C@@H](Cc4cccnc4)C(=O)N[Dy])n3)nc12 | HSA | 1 |
46,715,040 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Nc1nc2c(s1)CCCC2 | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(Nc2ccc3c(c2)CNC3=O)nc(Nc2nc3c(s2)CCCC3)n1 | BRD4 | 1 |
250,638,305 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)c1c(Cl)cccc1Cl | Nc1ccc2nccnc2c1Br | CC(CNc1nc(Nc2ccc3nccnc3c2Br)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1)c1c(Cl)cccc1Cl | sEH | 1 |
103,984,153 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Cc1cnc(CN)s1 | Cc1cnc(CNc2nc(NC[C@@H]3CCO[C@H]3c3cn[nH]c3)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)s1 | HSA | 1 |
81,908,345 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1occc1N | Cl.Nc1cc(O)ccn1 | COC(=O)c1occc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(O)ccn2)n1 | sEH | 1 |
178,857,624 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1C | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2ccc(C(=O)OC)c(C)c2)nc(Nc2cc3ccccc3cc2C(=O)N[Dy])n1 | BRD4 | 1 |
169,570,794 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1Cl | Cc1sc(CN)nc1C(C)C | Cc1sc(CNc2nc(Nc3ccc(Cl)c(C#N)c3)nc(Nc3cc(Cl)ccc3C(=O)N[Dy])n2)nc1C(C)C | BRD4 | 1 |
83,230,928 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1[N+](=O)[O-] | COC(=O)c1cc(N)ccc1Cl | COC(=O)c1cc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc([N+](=O)[O-])c(C)n3)n2)ccc1Cl | sEH | 1 |
17,335,072 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2cnccc12 | Nc1ccc(Cl)nc1 | CC(C)(C)OCC(Nc1nc(Nc2ccc(Cl)nc2)nc(Nc2cccc3cnccc23)n1)C(=O)N[Dy] | HSA | 1 |
102,230,173 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1Cl | N#Cc1nc[nH]c1N | N#Cc1nc[nH]c1Nc1nc(Nc2ccc(F)cc2Cl)nc(N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1 | HSA | 1 |
173,221,054 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(Nc2nncs2)nc(Nc2cc(F)c(Br)cc2C(=O)N[Dy])n1 | HSA | 1 |
203,299,759 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | NCc1cc(-c2ccccc2)[nH]n1 | O=C(N[Dy])c1cc(I)ccc1Nc1nc(NCc2cc(-c3ccccc3)[nH]n2)nc(NCc2cnc3n2CCOC3)n1 | HSA | 1 |
82,113,671 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cccc2oc(CCN)nc12.Cl.Cl | NCc1cnc(N2CCOCC2)c(F)c1 | Cc1cccc2oc(CCNc3nc(NCc4cnc(N5CCOCC5)c(F)c4)nc(NCC4CCC(C(=O)N[Dy])CC4)n3)nc12 | sEH | 1 |
114,896,131 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1cc(-c2ccccc2)[nH]n1 | O=C(N[Dy])[C@@H](Nc1nc(NCc2cncc(F)c2)nc(Nc2cc(-c3ccccc3)[nH]n2)n1)c1ccsc1 | HSA | 1 |
82,814,300 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(=O)Nc1cccc(N)n1 | CC(C)(C)c1ocnc1CN.Cl | CC(=O)Nc1cccc(Nc2nc(NCc3ncoc3C(C)(C)C)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
258,371,664 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | CNC(=O)c1ccc(N)cc1F | Cl.NCc1nnc2ncccn12 | CNC(=O)c1ccc(Nc2nc(NCc3nnc4ncccn34)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)cc1F | BRD4 | 1 |
285,229,662 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | N#Cc1cncnc1N | N#Cc1cncnc1Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1 | BRD4 | 1 |
188,379,582 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | NCCc1ncc(Br)s1 | O=C(N[Dy])c1ccc(Nc2nc(NCCc3ncc(Br)s3)nc(Nc3cccc4c(=O)[nH][nH]c(=O)c34)n2)cc1 | BRD4 | 1 |
284,376,642 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1cccc(N)c1 | COCc1ccccc1CN | COCc1ccccc1CNc1nc(Nc2cccc(C(C)=O)c2)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1 | BRD4 | 1 |
270,683,591 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCc3ccc(O)c4ncccc34)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)cc1 | sEH | 1 |
284,610,804 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | Cn1cc(C2(CN)CCCO2)cn1 | COc1ccc(CNc2nc(NCC3(c4cnn(C)c4)CCCO3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)c(C)c1OC | BRD4 | 1 |
226,798,873 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cccc(N)n1 | Cl.Cl.NCc1cncc(F)c1 | COC(=O)c1cccc(Nc2nc(NCc3cncc(F)c3)nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)n2)n1 | HSA | 1 |
82,548,668 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1c2ccccc2nc2ccccc12 | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2c3ccccc3nc3ccccc23)n1 | sEH | 1 |
766,397 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | CCC(CN)Oc1ccccc1C.Cl | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCCC2CSC2)nc(NCC(CC)Oc2ccccc2C)n1 | sEH | 1 |
54,514,239 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)C(=O)N1CCCC1 | Nc1ccc2c(c1)CNC2=O | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCC(C)(C)C(=O)N2CCCC2)nc(Nc2ccc3c(c2)CNC3=O)n1 | BRD4 | 1 |
83,448,254 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccsc1C(F)(F)F | Nc1nc2c(s1)CCCC2 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3ccsc3C(F)(F)F)nc(Nc3nc4c(s3)CCCC4)n2)CC1 | sEH | 1 |
74,262,363 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1C | Cc1cnc(CN)s1 | COC(=O)c1cc(Nc2nc(NCc3ncc(C)s3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)ccc1C | BRD4 | 1 |
260,120,610 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | NCc1cccs1 | CC(CCN)S(C)=O | CC(CCNc1nc(NCc2cccs2)nc(N[C@H](CC(=O)N[Dy])c2cccc([N+](=O)[O-])c2)n1)S(C)=O | BRD4 | 1 |
83,462,027 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2ccccc2o1 | NCc1cnc(-c2ccccc2)s1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3nc4ccccc4o3)nc(NCc3cnc(-c4ccccc4)s3)n2)CC1 | sEH | 1 |
81,941,096 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | COc1cc2c(cc1CN)OCO2 | COc1cc2c(cc1CNc1nc(NCc3c(F)ccc(F)c3OC)nc(NCC3CCC(C(=O)N[Dy])CC3)n1)OCO2 | sEH | 1 |
211,868,507 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | C=CCNC(=O)CN.Cl | C=CCNC(=O)CNc1nc(NCc2cncc(F)c2)nc(Nc2cccc(Cl)c2C(=O)N[Dy])n1 | sEH | 1 |
254,723,709 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1ncnc(=O)[nH]1 | O=C(C[C@@H](Cc1cccs1)Nc1nc(Nc2ncnc(=O)[nH]2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 1 |
146,494,249 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1n[nH]c2cc(F)ccc12 | O=C(N[Dy])c1cc(F)cc(Cl)c1Nc1nc(NCc2cncc(F)c2)nc(Nc2n[nH]c3cc(F)ccc23)n1 | HSA | 1 |
82,750,727 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | Nc1cncc(Cl)n1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3cncc(Cl)n3)nc(Nc3nc(Cl)ccc3Cl)n2)CC1 | sEH | 1 |
82,178,834 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | CS(=O)(=O)c1cccc(N)c1 | CS(=O)(=O)c1cccc(Nc2nc(NCC=Cc3cccnc3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
92,380,291 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1[N+](=O)[O-] | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4cc(F)cc(F)c4[N+](=O)[O-])nc(N[C@@H](Cc4cc(F)c(F)c(F)c4)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
81,987,347 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(F)c1CN | Cc1nnsc1CN | COc1cccc(F)c1CNc1nc(NCc2snnc2C)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
270,724,319 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.N#Cc1ccc(CN)nc1 | CC(C)(CN)CCC#N | CC(C)(CCC#N)CNc1nc(NCc2ccc(C#N)cn2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1 | sEH | 1 |
256,436,279 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | Cc1cccnc1NC(=O)CCN.Cl.Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCC(=O)Nc4ncccc4C)nc(N[C@H](CC(=O)N[Dy])c4ccc(C(F)(F)F)cc4)n3)ccc2[nH]1 | sEH | 1 |
72,403,409 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cn1c(=O)cc(N)[nH]c1=O | Cn1c(=O)cc(Nc2nc(NCc3ccc(O)c4ncccc34)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)[nH]c1=O | sEH | 1 |
81,895,970 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | Nc1cc(C2CC2)[nH]n1 | COC(=O)c1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(C4CC4)[nH]n3)n2)cc1OC | sEH | 1 |
16,872,873 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cn1cc(N)ccc1=O | COc1ccnc(N)c1 | COc1ccnc(Nc2nc(Nc3ccc(=O)n(C)c3)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)c1 | BRD4 | 1 |
83,989,640 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | CCOC(=O)c1cnc(Nc2nc(NCc3cccc(C(=O)N[Dy])c3)nc(NCC34CC5CC(CC(C5)C3)C4)n2)cn1 | sEH | 1 |
82,042,169 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1Br | Cn1cc(C(F)F)c(CN)n1 | Cc1c(Br)cccc1Nc1nc(NCc2nn(C)cc2C(F)F)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
254,049,428 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(C)(CCN)OC | Cc1cc2cc(CN)ccc2[nH]1 | COC(C)(CCNc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(N[C@@H](CC(=O)N[Dy])Cc2cccs2)n1)OC | sEH | 1 |
213,560,964 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | CC(CN)c1nccs1 | CC(=O)SCCNc1nc(NCC(C)c2nccs2)nc(Nc2cccc(I)c2C(=O)N[Dy])n1 | BRD4 | 1 |
36,829,104 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCCc1ccc(N2CCOCC2)c(F)c1 | COc1ccc(Nc2nc(NCCc3ccc(N4CCOCC4)c(F)c3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)c(C(=O)N[Dy])c1 | BRD4 | 1 |
81,905,411 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nc(Cl)c(Cl)nc1N | Cc1ccc([N+](=O)[O-])c(N)n1 | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc(C)ccc2[N+](=O)[O-])n1 | sEH | 1 |
25,171,353 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | CCOC(=O)c1ncccc1N | Nc1ccc2c(c1)CNC2=O | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc3c(c2)CNC3=O)nc(N(C)[C@@H](CC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 1 |
88,735,751 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCc3ccc(O)c4ncccc34)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)cc1 | sEH | 1 |
81,769,214 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)c1c(Cl)cccc1Cl | CN(C)C(CN)c1ccco1 | CC(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC(c2ccco2)N(C)C)n1)c1c(Cl)cccc1Cl | sEH | 1 |
81,984,425 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc([N+](=O)[O-])c(N)n1 | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc(OC)ccc3[N+](=O)[O-])n2)[nH]1 | sEH | 1 |
71,946,138 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)C(=O)N1CCCC1 | Cc1cc(N)ccc1F | Cc1cc(Nc2nc(NCC(C)(C)C(=O)N3CCCC3)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)ccc1F | BRD4 | 1 |
263,201,551 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(F)c(Cl)cc1F | Nc1ccc2nccn2c1 | O=C(C[C@H](C/C=C/c1ccccc1)Nc1nc(NCc2cc(F)c(Cl)cc2F)nc(Nc2ccc3nccn3c2)n1)N[Dy] | HSA | 1 |
121,313,734 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(Cl)c(N)c1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2cc(C)ccc2Cl)nc(N[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | HSA | 1 |
83,153,702 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cc(Cl)c1 | Cl.Cl.NCc1ncccc1F | Cc1cc(Cl)cc(Nc2nc(NCc3ncccc3F)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
86,423,236 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | Cc1cc(CN)c(C)o1 | Cc1cc(CNc2nc(Nc3ccc(Cl)c(C)c3)nc(N[C@@H](C(=O)N[Dy])C3CCCCC3)n2)c(C)o1 | HSA | 1 |
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