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 |
|---|---|---|---|---|---|---|
97,591,928 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCCO1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NC[C@@H]4CCCO4)nc(N[C@@H](Cc4ccc(F)c(F)c4)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
19,346,763 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cccnc1N1CCC(C(N)=O)CC1 | Cc1cc(N)cc(Cl)c1 | Cc1cc(Cl)cc(Nc2nc(NCc3cccnc3N3CCC(C(N)=O)CC3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)c1 | BRD4 | 1 |
81,881,921 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)cc(F)c1 | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | COC(=O)c1cc(F)cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC(C)(CC(C)C)NC(=O)c3cc(Cl)c(Cl)[nH]3)n2)c1 | sEH | 1 |
83,313,083 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncc[nH]1 | NCC(O)COc1cccc(Cl)c1Cl | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3ncc[nH]3)nc(NCC(O)COc3cccc(Cl)c3Cl)n2)CC1 | sEH | 1 |
278,757,082 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ccc([N+](=O)[O-])c(F)c1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc(CC(=O)N[Dy])cc4)nc(Nc4ccc([N+](=O)[O-])c(F)c4)n3)ccc2[nH]1 | HSA | 1 |
117,856,544 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1scnc1N | Cl.NCC12CC3CC(CC(C3)C1)C2 | COC(=O)c1scnc1Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(N[C@H](Cc2cc(F)cc(F)c2)C(=O)N[Dy])n1 | sEH | 1 |
39,691,717 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.Cl.NCC=Cc1cccnc1 | Cl.Cl.NCc1cncc(F)c1 | COc1cccc(Nc2nc(NCC=Cc3cccnc3)nc(NCc3cncc(F)c3)n2)c1C(=O)N[Dy] | HSA | 1 |
112,674,538 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1(c2ccncc2)CC1 | Nc1nc2c(s1)CCCC2 | O=C(N[Dy])[C@@H](Nc1nc(NCC2(c3ccncc3)CC2)nc(Nc2nc3c(s2)CCCC3)n1)C1CCCC1 | HSA | 1 |
94,947,996 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | NCc1nc2ccccc2s1 | CNC(=O)c1ccc(Nc2nc(NCc3nc4ccccc4s3)nc(N[C@@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)cc1F | BRD4 | 1 |
81,764,699 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Cl.Cl.NCCNC(=O)c1cnccn1 | CC(CNc1nc(NCCNC(=O)c2cnccn2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 1 |
83,015,393 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC1CCC(CCN)CC1 | Nc1ccc2ncccc2c1 | COC1CCC(CCNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc4ncccc4c3)n2)CC1 | sEH | 1 |
213,326,451 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(Nc3cccc(F)c3C(=O)N[Dy])n2)o1 | BRD4 | 1 |
103,913,632 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | Cc1ccncc1Nc1nc(NCC2(c3ccc4c(c3)OCO4)CCCCC2)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | HSA | 1 |
83,505,833 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)cc1C(F)(F)F | N#Cc1c[nH]nc1N | N#Cc1ccc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3n[nH]cc3C#N)n2)cc1C(F)(F)F | sEH | 1 |
260,543,871 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | 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](CC(=O)N[Dy])c2cccs2)n1 | BRD4 | 1 |
878,925 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cn1nccc1[C@@H]1OCC[C@H]1CN | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NC[C@@H]2CCO[C@H]2c2ccnn2C)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
207,275,356 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | Cl.Cl.Cn1cncc1CN | COc1ccc(O)c(Nc2nc(NCc3cncn3C)nc(Nc3cccc(-c4cccc(C(=O)N[Dy])c4)c3O)n2)c1 | HSA | 1 |
207,524,273 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccn1-c1ccccc1 | Nc1ncnc2[nH]ncc12 | O=C(N[Dy])c1cccc(-c2cccc(Nc3nc(NCc4nccn4-c4ccccc4)nc(Nc4ncnc5[nH]ncc45)n3)c2O)c1 | sEH | 1 |
52,767,610 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1nccnc1Cl | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCC=Cc2cccnc2)nc(Nc2nccnc2Cl)n1 | HSA | 1 |
262,580,631 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | N#Cc1cnc2c(C#N)cnn2c1N | CC(=O)SCCNc1nc(Nc2c(C#N)cnc3c(C#N)cnn23)nc(N[C@@H](C/C=C/c2ccccc2)CC(=O)N[Dy])n1 | BRD4 | 1 |
138,172,501 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cl.Cl.NCc1cncc(F)c1 | O=C(N[Dy])c1ccc(Br)c(F)c1Nc1nc(NCc2cncc(F)c2)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | HSA | 1 |
31,261,012 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | NCC1CN2CCN1CC2 | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(NCC2CN3CCN2CC3)nc(Nc2cnc(OC)cc2C(=O)N[Dy])n1 | HSA | 1 |
17,848,640 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ccncc1N | Nc1nnn[nH]1 | Cc1ccncc1Nc1nc(Nc2nnn[nH]2)nc(NC(CC(C)C)C(=O)N[Dy])n1 | sEH | 1 |
195,526,757 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1cc(Br)cn2ccnc12 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cncc(F)c3)nc(Nc3cc(Br)cn4ccnc34)n2)cn1 | sEH | 1 |
255,811,503 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(Nc4cc(N5CCNCC5)ccc4[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])c4ccc(Br)cc4)n3)n2n1 | BRD4 | 1 |
50,062,066 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccnc2)cs1 | Cc1n[nH]c(N)c1C | Cc1cc(Br)cc(C(=O)N[Dy])c1Nc1nc(Nc2nc(-c3cccnc3)cs2)nc(Nc2[nH]nc(C)c2C)n1 | HSA | 1 |
82,623,950 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)nc1 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | CC(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(F)nc2)n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 1 |
82,974,800 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | CCOC(=O)c1csc(N)n1 | CCOC(=O)c1csc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc(F)c(C(=O)OC)c3)n2)n1 | sEH | 1 |
127,138,046 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(NCCC3CSC3)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)c1 | sEH | 1 |
187,838,016 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | NCC1CC2(CC2)CO1 | Cc1nnc(CCCNc2nc(NCC3CC4(CC4)CO3)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)s1 | BRD4 | 1 |
59,558,023 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NC1COC1 | NCc1cc(C(F)F)on1 | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2cc(C(F)F)on2)nc(NC2COC2)n1 | HSA | 1 |
82,009,673 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ncc(N)cn1 | NCCc1ncc(Br)s1 | COc1ncc(Nc2nc(NCCc3ncc(Br)s3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cn1 | sEH | 1 |
54,587,594 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | CC(CN)Sc1ccccc1 | CCOC(=O)c1ncccc1Nc1nc(NCC(C)Sc2ccccc2)nc(Nc2cc(C(=O)N[Dy])ccc2C)n1 | sEH | 1 |
82,651,343 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | Cc1ccc2cccc(N)c2n1 | Cc1ccc2cccc(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(Nc4ccc([N+](=O)[O-])cn4)n3)c2n1 | sEH | 1 |
82,279,391 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCOC1 | Nc1nc2c(Br)cccc2s1 | O=C(N[Dy])C1CCC(CNc2nc(NCC3CCCOC3)nc(Nc3nc4c(Br)cccc4s3)n2)CC1 | sEH | 1 |
288,340 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccnc(N)c1 | CCOC(=O)c1c[nH]nc1N | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(Nc2cc(OC)ccn2)nc(Nc2n[nH]cc2C(=O)OCC)n1 | HSA | 1 |
96,490,352 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | C=CCOCCCN | C=CCOCCCNc1nc(NCCS(=O)(=O)c2ccc(Cl)cc2)nc(N[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)N[Dy])n1 | sEH | 1 |
262,588,659 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(Nc2ccccc2N2CCN(C(=O)OC(C)(C)C)CC2)nc(N[C@@H](C/C=C/c2ccccc2)CC(=O)N[Dy])n1 | BRD4 | 1 |
100,952,641 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC1COC1 | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(NC2COC2)nc(N[C@@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | HSA | 1 |
40,963,420 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | CN1CC2(CCC1CN)CC2.Cl.Cl | COc1nccc(C(=O)N[Dy])c1Nc1nc(NCc2cnc3n2CCOC3)nc(NCC2CCC3(CC3)CN2C)n1 | HSA | 1 |
275,054,650 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Cl.Cl.NCc1cncc(F)c1 | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | O=C(C[C@H](Nc1nc(NCc2cncc(F)c2)nc(Nc2n[nH]c3c(Cl)cc([N+](=O)[O-])cc23)n1)c1cccc(Cl)c1Cl)N[Dy] | HSA | 1 |
82,538,525 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccnc(-n2cncn2)c1 | Cl.NCC1CCOCC12CCCC2 | O=C(N[Dy])C1CCC(CNc2nc(NCc3ccnc(-n4cncn4)c3)nc(NCC3CCOCC34CCCC4)n2)CC1 | sEH | 1 |
14,063,983 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2cnccc12 | Br.Br.NCC1CCCN1c1cccnn1 | CC(C)(C)OC(=O)CCC(Nc1nc(NCC2CCCN2c2cccnn2)nc(Nc2cccc3cnccc23)n1)C(=O)N[Dy] | HSA | 1 |
53,436,011 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | CC(CN)N1CCC1 | Cl.Cl.NCc1cncc(F)c1 | Cc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3cncc(F)c3)nc(NCC(C)N3CCC3)n2)c1C | sEH | 1 |
82,164,659 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.N=C(N)CCCN | CC(F)(F)CN.Cl | CC(F)(F)CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NC(=N)CCCN)n1 | sEH | 1 |
275,207,703 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Cl.NCc1csc(=O)[nH]1 | NCc1ccc(CN2CCCC2=O)cc1 | O=C(C[C@H](Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(NCc2csc(=O)[nH]2)n1)c1cccc(Cl)c1Cl)N[Dy] | BRD4 | 1 |
81,879,368 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(Cl)ccc1N | Nc1ncc(F)cc1[N+](=O)[O-] | COC(=O)c1cc(Cl)ccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ncc(F)cc2[N+](=O)[O-])n1 | sEH | 1 |
218,191,490 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | Cl.NCc1cc(Br)no1 | COc1cncc(Nc2nc(NCc3cc(Br)no3)nc(Nc3ccnc(C(=O)N[Dy])c3)n2)c1 | sEH | 1 |
228,353,935 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | COc1cncc(N)c1 | COc1cncc(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3nc4ncc(CNc5ccc(C(=O)N[Dy])cc5)nc4c(=O)[nH]3)n2)c1 | HSA | 1 |
212,335,366 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | Cn1nccc1N | Cn1nccc1Nc1nc(Nc2ccc3ncoc3c2)nc(Nc2cccc(Cl)c2C(=O)N[Dy])n1 | HSA | 1 |
232,566,221 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1cc(-c2ccccc2)[nH]n1 | O=C(N[Dy])C1CCCN1c1nc(NCc2cncc(F)c2)nc(Nc2cc(-c3ccccc3)[nH]n2)n1 | sEH | 1 |
240,189,301 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.Cl.NCc1ncccc1F | O=C(CNc1nc(NCc2cncc(F)c2)nc(NCc2ncccc2F)n1)N[Dy] | HSA | 1 |
52,026,357 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | NCc1ccccc1N1CCOCC1 | Nc1ccc2c(c1)CNC2=O | Cc1cc(C)c(Nc2nc(NCc3ccccc3N3CCOCC3)nc(Nc3ccc4c(c3)CNC4=O)n2)c(C(=O)N[Dy])c1 | BRD4 | 1 |
18,701,886 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cc(N)cs1 | Cl.Cl.NCc1nc2c(s1)CCC2 | COC(=O)c1cc(Nc2nc(NCc3nc4c(s3)CCC4)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)cs1 | BRD4 | 1 |
83,741,876 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]ncc2c1 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc4[nH]ncc4c3)n2)c1 | sEH | 1 |
233,352,430 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | COC(C)(CN)C1CC1 | Cl.Cl.NCc1cncc(F)c1 | COC(C)(CNc1nc(NCc2cncc(F)c2)nc(N2CCC(C(=O)N[Dy])C2)n1)C1CC1 | HSA | 1 |
81,709,595 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C#CCOc1cccc(CN)c1.Cl | Nc1ccc(Br)c(F)n1 | C#CCOc1cccc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(Br)c(F)n3)n2)c1 | sEH | 1 |
17,984,876 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | Cc1ccc([N+](=O)[O-])c(N)n1 | Cc1ccc([N+](=O)[O-])c(Nc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(NC(CC(C)C)C(=O)N[Dy])n2)n1 | sEH | 1 |
270,800,558 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccn[nH]1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCCNC(=O)c2ccn[nH]2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1 | sEH | 1 |
164,294,892 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COC[C@H](CN)OC | COC[C@H](CNc1nc(Nc2cc(C(=O)N[Dy])ccc2Br)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)OC | BRD4 | 1 |
220,584,202 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cc1cc(N)n[nH]1 | Cc1cc(Nc2nc(NCc3cncc(F)c3)nc(Nc3cncc(C(=O)N[Dy])n3)n2)n[nH]1 | HSA | 1 |
82,744,724 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(C2CC2)cs1 | CN(Cc1ccco1)Cc1ccccc1CN | CN(Cc1ccco1)Cc1ccccc1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc(C3CC3)cs2)n1 | sEH | 1 |
31,921,225 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Cc1[nH][nH]c(=O)c1CCN | CSc1nnc(CN)s1 | COc1cc(Nc2nc(NCCc3c(C)[nH][nH]c3=O)nc(NCc3nnc(SC)s3)n2)c(C(=O)N[Dy])c(OC)c1 | HSA | 1 |
81,968,219 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)cc1C#N.Cl | CS(=O)CC(O)CN.Cl | COc1ccc(CNc2nc(NCC(O)CS(C)=O)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1C#N | sEH | 1 |
4,890,312 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cn1cc(N)ccc1=O | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | C#CC[C@H](Nc1nc(NCc2ccc(N3CCOCC3)cc2C(F)(F)F)nc(Nc2ccc(=O)n(C)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
74,987,632 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | CN1C(=O)Cc2cc(CN)ccc21.Cl | CN1C(=O)Cc2cc(CNc3nc(Nc4ccc(Cn5ccnc5)cc4)nc(NC(Cc4ccccc4)C(=O)N[Dy])n3)ccc21 | HSA | 1 |
183,296,302 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)c(Cl)c1 | Cn1nccc1N | COc1ccc(Nc2nc(Nc3ccc(C(=O)N[Dy])c(C(F)(F)F)c3)nc(Nc3ccnn3C)n2)c(Cl)c1 | HSA | 1 |
83,528,885 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC=CC1 | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC(O)c3ccc(Cl)s3)nc(NCC3(CO)CC=CC3)n2)CC1 | sEH | 1 |
54,342,486 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Nc1ccc2c(c1)CNC2=O | NCc1ccc(F)nc1 | Cc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3ccc(F)nc3)nc(Nc3ccc4c(c3)CNC4=O)n2)c1C | BRD4 | 1 |
14,064,876 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2cnccc12 | Cc1ccc(C#N)cc1N | Cc1ccc(C#N)cc1Nc1nc(Nc2cccc3cnccc23)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
62,121,999 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | CC(=O)SCCN.Cl | Cl.Nc1ccc(O)cc1Cl | CC(=O)SCCNc1nc(Nc2ccc(O)cc2Cl)nc(N[C@H](Cc2cn(C)c3ccccc23)C(=O)N[Dy])n1 | BRD4 | 1 |
54,724,512 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | COc1ccc(N)cc1OC | COc1cc(Nc2nc(Nc3ccc(OC)c(OC)c3)nc(Nc3cc(C(=O)N[Dy])ccc3C)n2)ccn1 | BRD4 | 1 |
83,852,333 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ncc(F)cn3)n2)o1 | sEH | 1 |
44,027,412 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1sc(C)c(CN)c1Br.Cl | Cl.Cn1cc(N)ccc1=O | Cc1sc(C)c(CNc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc3ccccc3)n2)c1Br | BRD4 | 1 |
277,221,851 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1nc2nc[nH]c2c(=O)[nH]1 | O=C(C[C@H]1Cc2ccccc2CN1c1nc(NCc2ccc(O)c3ncccc23)nc(Nc2nc3nc[nH]c3c(=O)[nH]2)n1)N[Dy] | sEH | 1 |
83,878,832 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | NCC(O)COc1cccc(Cl)c1Cl | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC(O)COc3cccc(Cl)c3Cl)nc(Nc3nncs3)n2)CC1 | sEH | 1 |
70,382,804 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NCc1cnc2n1CCOC2 | COc1cncc(N)c1 | COc1cncc(Nc2nc(NCc3cnc4n3CCOC4)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(C#N)c3)n2)c1 | sEH | 1 |
146,516,064 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | CC(CN)Sc1ccccc1 | CC(CNc1nc(Nc2ccc(=O)n(C)c2)nc(Nc2c(Cl)cc(F)cc2C(=O)N[Dy])n1)Sc1ccccc1 | BRD4 | 1 |
252,224,552 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | Cc1ccc(C#N)cc1N | Cc1ccc(C#N)cc1Nc1nc(NCC2CC(=O)N(Cc3ccccc3)C2)nc(N[C@@H](CC(=O)N[Dy])Cc2cccc(F)c2)n1 | sEH | 1 |
88,622,187 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)cc(C)c1N | NCc1ccc(CN2CCCC2=O)cc1 | Cc1cc(O)cc(C)c1Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(N[C@@H](CC2CC2)C(=O)N[Dy])n1 | BRD4 | 1 |
199,312,021 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cnccn1 | Nc1ncnc2[nH]ncc12 | O=C(N[Dy])c1cc(Cl)ccc1Nc1nc(Nc2cnccn2)nc(Nc2ncnc3[nH]ncc23)n1 | HSA | 1 |
81,762,146 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)OC(C)(C)C.Cl | Nc1ccc2nccn2c1 | CC(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc3nccn3c2)n1)OC(C)(C)C | sEH | 1 |
83,505,722 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)cc1C(F)(F)F | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | N#Cc1ccc(Nc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc1C(F)(F)F | sEH | 1 |
181,119,111 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | CCC(CN)Oc1ccccc1C.Cl | CCC(CNc1nc(Nc2ccc(OC)c(OC)c2)nc(Nc2ccc(Br)cc2C(=O)N[Dy])n1)Oc1ccccc1C | BRD4 | 1 |
83,577,623 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC[C@@H]1COC[C@H]1O | CC(CN)Sc1ccccc1 | CC(CNc1nc(NCC[C@@H]2COC[C@H]2O)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)Sc1ccccc1 | sEH | 1 |
227,429,112 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | Nc1nccc2cccnc12 | O=C(N[Dy])c1ccc2nc(Nc3nc(NCc4ccccc4CS(=O)(=O)N4CCOCC4)nc(Nc4nccc5cccnc45)n3)sc2c1 | BRD4 | 1 |
112,574,721 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | COc1cc(CN)sn1.Cl.Cl | COc1cc(CNc2nc(Nc3ccc(O)c(C)c3)nc(N[C@H](C(=O)N[Dy])C3CCCC3)n2)sn1 | BRD4 | 1 |
82,312,733 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | Cl.NCC1CC2(C1)CC2(F)F | O=C(N[Dy])C1CCC(CNc2nc(NCCN3C(=O)SC(=Cc4cccs4)C3=O)nc(NCC3CC4(C3)CC4(F)F)n2)CC1 | sEH | 1 |
83,528,147 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC=CC1 | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(NCC3(CO)CC=CC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)[nH]1 | sEH | 1 |
69,997,436 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | COc1ccc(N)cc1[N+](=O)[O-] | Cn1nccc1N | COc1ccc(Nc2nc(Nc3ccnn3C)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(C#N)c3)n2)cc1[N+](=O)[O-] | sEH | 1 |
60,393,508 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.Cl.NCC=Cc1cccnc1 | Cl.NCc1cnc(Cl)s1 | Cc1cccc(Nc2nc(NCC=Cc3cccnc3)nc(NCc3cnc(Cl)s3)n2)c1C(=O)N[Dy] | HSA | 1 |
19,568,249 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | Cl.NCC12CC3CC(CC(C3)C1)C2 | CC(OC(C)(C)C)C(Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(Nc2nc(NCc3ccc(F)cc3)ccc2[N+](=O)[O-])n1)C(=O)N[Dy] | sEH | 1 |
59,303,212 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | COc1ccc(O)c(N)c1 | COc1ccc(O)c(Nc2nc(NCC=Cc3cccnc3)nc(Nc3c(C)cccc3C(=O)N[Dy])n2)c1 | HSA | 1 |
216,189,946 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | COC[C@H](CN)OC | COC[C@H](CNc1nc(NCC=Cc2cccnc2)nc(Nc2ccccc2C(=O)c2ccccc2C(=O)N[Dy])n1)OC | HSA | 1 |
82,436,396 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1ccccc1Br | Cn1c(=O)cc(N)[nH]c1=O | Cn1c(=O)cc(Nc2nc(NCC(O)COc3ccccc3Br)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)[nH]c1=O | sEH | 1 |
72,137,280 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)cc(N)cc1F | CC(CN)OC(C)(C)C.Cl | COc1c(F)cc(Nc2nc(NCC(C)OC(C)(C)C)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)cc1F | BRD4 | 1 |
162,564,618 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1c(N)cccc1F | Cl.NCCS(=O)(=O)Nc1ccccc1 | COc1c(F)cccc1Nc1nc(NCCS(=O)(=O)Nc2ccccc2)nc(Nc2cc(C(=O)O)cc(C(=O)N[Dy])c2)n1 | BRD4 | 1 |
81,986,624 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(-c2cc(N)on2)c1 | Nc1nc2cc(Br)ccn2n1 | COc1cccc(-c2cc(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(Nc4nc5cc(Br)ccn5n4)n3)on2)c1 | sEH | 1 |
82,467,362 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | COc1ccnc(N)n1 | COc1ccnc(Nc2nc(NCCC(=O)NC3CCCC3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
184,269,720 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | CN1CC(CN)CC1=O | Cl.Cl.NCc1nc2c(s1)CCC2 | CN1CC(CNc2nc(NCc3nc4c(s3)CCC4)nc(Nc3ccc(C(=O)N[Dy])c(Cl)c3)n2)CC1=O | BRD4 | 1 |
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