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 |
|---|---|---|---|---|---|---|
192,653,626 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | NCc1cccnc1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cccnc3)nc(Nc3ccc(Cn4ccnc4)cc3)n2)c(O)c1 | HSA | 1 |
272,473,271 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | Cl.NCC1CC2CC1C1CC21 | CCOC(=O)c1cnc(Nc2nc(NCC3CC4CC3C3CC43)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)cn1 | sEH | 1 |
19,507,866 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | Cl.NCc1cc(Br)no1 | CC(OC(C)(C)C)C(Nc1nc(NCc2cc(Br)no2)nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)n1)C(=O)N[Dy] | BRD4 | 1 |
83,416,685 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)C1CCOCC1 | NCc1cccnc1OC(F)F | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCS(=O)(=O)C3CCOCC3)nc(NCc3cccnc3OC(F)F)n2)CC1 | sEH | 1 |
37,154,938 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CCOC(=O)c1ncccc1N | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(Nc2cccnc2C(=O)OCC)nc(N[C@H](C(=O)N[Dy])c2ccc(OC)cc2)n1 | HSA | 1 |
187,441,461 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | CC(CCN)S(C)=O | NCC1CN2CCN1CC2 | CC(CCNc1nc(NCC2CN3CCN2CC3)nc(Nc2ccc(C(=O)N[Dy])cc2)n1)S(C)=O | BRD4 | 1 |
82,612,901 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1 | NCCc1ccncc1F | O=C(N[Dy])C1CCC(CNc2nc(NCCc3ccncc3F)nc(Nc3ccc(F)c(Cl)c3)n2)CC1 | sEH | 1 |
83,129,654 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1Br | Cl.NCc1nc2cc(F)ccc2o1 | Cc1c(Br)cccc1Nc1nc(NCc2nc3cc(F)ccc3o2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
112,968,749 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)N1CCN(c2ccccn2)CC1 | NCC1CCCCC(F)(F)C1 | O=C(N[Dy])[C@@H](Nc1nc(NCCC(=O)N2CCN(c3ccccn3)CC2)nc(NCC2CCCCC(F)(F)C2)n1)C1CCCC1 | sEH | 1 |
82,160,375 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | NCC1(O)CC1 | Cc1sc(CCNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3(O)CC3)n2)nc1-c1ccccc1 | sEH | 1 |
111,215,049 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | Cl.Cn1cc(N)ccc1=O | CCC(CNc1nc(Nc2ccc(=O)n(C)c2)nc(N[C@H](C(=O)N[Dy])C2CC2)n1)Oc1ccccc1C | BRD4 | 1 |
82,364,801 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | Cc1ccc([N+](=O)[O-])c(N)n1 | Cc1ccc([N+](=O)[O-])c(Nc2nc(NCc3cnoc3C3CC3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
82,619,927 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1Cl | Nc1ncnc2[nH]ncc12 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccc(F)cc3Cl)nc(Nc3ncnc4[nH]ncc34)n2)CC1 | sEH | 1 |
17,029,698 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cn1ccc2cc(N)ccc21 | N#Cc1c[nH]nc1N | Cn1ccc2cc(Nc3nc(Nc4n[nH]cc4C#N)nc(NC(COC(C)(C)C)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
199,052,423 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Nc1ccc(F)cc1CO | O=C(N[Dy])c1cc(Cl)ccc1Nc1nc(NCCC2CSC2)nc(Nc2ccc(F)cc2CO)n1 | sEH | 1 |
81,861,911 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CN1CCN(CCN)CC1 | CSC1(CN)CCOCC1.Cl | CSC1(CNc2nc(NCCN3CCN(C)CC3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)CCOCC1 | sEH | 1 |
256,836,595 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | NCc1cccc(C(F)(F)F)n1 | Cc1cc(CN)c(C)o1 | Cc1cc(CNc2nc(NCc3cccc(C(F)(F)F)n3)nc(N[C@H](CC(=O)N[Dy])c3ccc(C(F)(F)F)cc3)n2)c(C)o1 | HSA | 1 |
110,280,429 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)cc(OC)c1 | NCc1cc2c(s1)CCSC2 | COc1cc(Nc2nc(NCc3cc4c(s3)CCSC4)nc(N[C@@H]3CC[C@H](C(=O)N[Dy])C3)n2)cc(OC)c1 | BRD4 | 1 |
72,901,440 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ncccc12 | Cc1cnc(F)c(CN)c1 | Cc1cnc(F)c(CNc2nc(Nc3cccc4ncccc34)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)c1 | BRD4 | 1 |
20,566,854 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)CNC2=O | NCc1noc2c1COCC2 | CCC(C)C(Nc1nc(NCc2noc3c2COCC3)nc(Nc2ccc3c(c2)CNC3=O)n1)C(=O)N[Dy] | BRD4 | 1 |
26,138,029 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | Nc1ncncc1Br | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ncncc4Br)nc(N(C)[C@@H](CC4CCCCC4)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
210,034,104 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | Cc1ccc(C)c(CN)n1 | Cc1ccc(C)c(CNc2nc(Nc3cccc(C(=O)N[Dy])c3)nc(Nc3cc(Cl)c(O)c(Cl)c3)n2)n1 | BRD4 | 1 |
44,108,373 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cn1cc(N)ccc1=O | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(Nc2ccc(=O)n(C)c2)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc2ccccc2)n1 | BRD4 | 1 |
139,014,463 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cl.NCC1CCCC2(CCC2)C1O | O=C(N[Dy])c1ccc2ccccc2c1Nc1nc(NCc2cnc3n2CCOC3)nc(NCC2CCCC3(CCC3)C2O)n1 | HSA | 1 |
82,205,609 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc2ccccc2n1 | Cl.NCC1CC2(C1)CC2(F)F | O=C(N[Dy])C1CCC(CNc2nc(NCc3ccc4ccccc4n3)nc(NCC3CC4(C3)CC4(F)F)n2)CC1 | sEH | 1 |
155,906,720 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1nc(F)nc2nc[nH]c12 | CCOC(=O)c1ncccc1Nc1nc(Nc2cc(-n3cccn3)ccc2C(=O)N[Dy])nc(Nc2nc(F)nc3nc[nH]c23)n1 | sEH | 1 |
250,251,005 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | CC(C)(C)c1ocnc1CN.Cl | CC(C)(C)c1ocnc1CNc1nc(NCCC2CSC2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1 | sEH | 1 |
258,370,947 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | CNC(=O)c1ccc(N)cc1F | COc1cccc(N)n1 | CNC(=O)c1ccc(Nc2nc(Nc3cccc(OC)n3)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)cc1F | BRD4 | 1 |
237,457,586 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1nc(Cl)ccc1Cl | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | CC(CNc1nc(Nc2nc(Cl)ccc2Cl)nc(NC(CC(=O)N[Dy])c2ccc(Br)cc2)n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 1 |
56,431,691 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | Cl.NCC12CC3CC(CC(C3)C1)C2 | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(Nc3cc(F)c(F)cc3[N+](=O)[O-])n2)cc1 | sEH | 1 |
188,268,144 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.NCc1nc2ccccc2o1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3nc4ccccc4o3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)cc1 | BRD4 | 1 |
169,696,606 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccs1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4cccs4)nc(Nc4cc(Cl)ccc4C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
82,613,981 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1F | C[Si](C)(C)C#Cc1ccc(N)cn1 | C[Si](C)(C)C#Cc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(F)c(Cl)c3F)n2)cn1 | sEH | 1 |
237,377,484 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1ccc2c(c1)COC2=O | Cl.NCC1Cc2ccccc2NC1=O | O=C(CC(Nc1nc(NCC2Cc3ccccc3NC2=O)nc(Nc2ccc3c(c2)COC3=O)n1)c1ccc(Br)cc1)N[Dy] | BRD4 | 1 |
1,509,092 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ccncc1N | Nc1n[nH]c2cc(Cl)ccc12 | C#CC[C@@H](Nc1nc(Nc2cnccc2C)nc(Nc2n[nH]c3cc(Cl)ccc23)n1)C(=O)N[Dy] | sEH | 1 |
103,791,544 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(Nc2cncc(OC)n2)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | HSA | 1 |
118,222,718 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCC2(CCC2)CO1 | Nc1ccc2cc(Br)ccc2c1 | O=C(N[Dy])[C@@H](Cc1cc(F)cc(F)c1)Nc1nc(NCC2CCC3(CCC3)CO2)nc(Nc2ccc3cc(Br)ccc3c2)n1 | sEH | 1 |
55,130,471 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1cncnc1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2cncnc2)n1 | sEH | 1 |
57,080,719 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cc1cnc(N)s1 | Cc1conc1CN | Cc1ccc(C[C@H](Nc2nc(NCc3nocc3C)nc(Nc3ncc(C)s3)n2)C(=O)N[Dy])cc1 | HSA | 1 |
183,479,785 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | Nc1ncnc(Cl)c1Cl | Cc1nnc(CCCNc2nc(Nc3ccc(C(=O)N[Dy])c(C(F)(F)F)c3)nc(Nc3ncnc(Cl)c3Cl)n2)s1 | HSA | 1 |
10,657,474 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)c(O)c(Cl)c1 | NCCS(=O)Cc1ccccc1 | C=CC[C@H](Nc1nc(NCCS(=O)Cc2ccccc2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1)C(=O)N[Dy] | HSA | 1 |
167,196,182 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cc1sc(CN)nc1C(C)C | Cc1sc(CNc2nc(NCc3cncc(F)c3)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)nc1C(C)C | sEH | 1 |
227,021,806 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Cc1cccnc1NC(=O)CCN.Cl.Cl | Cl.Cl.NCc1cncc(F)c1 | Cc1cccnc1NC(=O)CCNc1nc(NCc2cncc(F)c2)nc(Nc2nc3ccc(C(=O)N[Dy])cc3s2)n1 | HSA | 1 |
82,118,171 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | Nc1cc(Cl)c(F)c(Cl)c1 | Cc1ccccc1-n1nc(C)c(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(Cl)c(F)c(Cl)c3)n2)c1C | sEH | 1 |
122,524,566 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | COC(=O)c1cc(N)ccc1Cl | COC(=O)c1cc(Nc2nc(NCc3cnsc3)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)ccc1Cl | BRD4 | 1 |
109,397,938 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.Cn1cncc1CN | NCC1CCN(c2ccncc2)CC1 | Cn1cncc1CNc1nc(NCC2CCN(c3ccncc3)CC2)nc(N[C@@H](Cc2cscn2)C(=O)N[Dy])n1 | HSA | 1 |
187,610,490 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | COC1CCC(CCN)CC1 | Cn1nccc1N | COC1CCC(CCNc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3ccnn3C)n2)CC1 | BRD4 | 1 |
102,278,823 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)COC2=O | Cc1ccsc1CN | Cc1ccsc1CNc1nc(Nc2ccc3c(c2)COC3=O)nc(N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1 | BRD4 | 1 |
213,835,514 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | Cl.NCCC(=O)NCc1ccccc1 | COc1cncc(Nc2nc(NCCC(=O)NCc3ccccc3)nc(Nc3cccc(I)c3C(=O)N[Dy])n2)n1 | sEH | 1 |
127,657,520 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | NCC1CS(=O)(=O)c2ccccc21 | COC(=O)c1cncc(Nc2nc(NCC3CS(=O)(=O)c4ccccc43)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)c1 | sEH | 1 |
188,127,888 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | NCC1(Cc2ccccc2)CC1 | Cc1ccc(N)c(CO)c1 | Cc1ccc(Nc2nc(NCC3(Cc4ccccc4)CC3)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)c(CO)c1 | BRD4 | 1 |
81,956,738 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)ccc1N | Nc1nc2c(Br)cccc2s1 | COc1cc(F)ccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc3c(Br)cccc3s2)n1 | sEH | 1 |
83,614,676 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1N1CCOCC1 | Cc1[nH][nH]c(=O)c1CCN | Cc1[nH][nH]c(=O)c1CCNc1nc(NCc2ccccc2N2CCOCC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
178,542,342 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Br.Br.NCC1CCCN1c1cccnn1 | O=C1NCc2cc(Nc3nc(NCC4CCCN4c4cccnn4)nc(Nc4cc([N+](=O)[O-])ccc4C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
265,615,212 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1ncc(N)cc1Br | Cc1ncc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)cc1Br | BRD4 | 1 |
267,334,906 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | Cl.Cl.Cn1cncc1CN | Cc1ccncc1Nc1nc(NCc2cncn2C)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | HSA | 1 |
82,437,299 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1ccccc1Br | Nc1nccc(=O)[nH]1 | O=C(N[Dy])C1CCC(CNc2nc(NCC(O)COc3ccccc3Br)nc(Nc3nccc(=O)[nH]3)n2)CC1 | sEH | 1 |
106,325,281 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | Nc1cncc(F)c1 | NC(=O)c1cc(CNc2nc(Nc3cncc(F)c3)nc(N[C@@H](Cc3cccs3)C(=O)N[Dy])n2)ccn1 | HSA | 1 |
181,775,769 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | Nc1nc(F)nc2nc[nH]c12 | O=C(N[Dy])c1cc(Br)ccc1Nc1nc(Nc2ccc(N3CCC=C(N4CCOCC4)C3=O)cc2)nc(Nc2nc(F)nc3nc[nH]c23)n1 | BRD4 | 1 |
109,036,050 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | Nc1ccc2c(c1)CNC2=O | CCC(CNc1nc(Nc2ccc3c(c2)CNC3=O)nc(N[C@@H](Cc2cscn2)C(=O)N[Dy])n1)Oc1ccccc1C | BRD4 | 1 |
66,969,137 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Cl.NCc1cncc(F)c1 | Nc1nc2cc(Br)ccn2n1 | N#Cc1ccc(C[C@H](Nc2nc(NCc3cncc(F)c3)nc(Nc3nc4cc(Br)ccn4n3)n2)C(=O)N[Dy])cc1 | sEH | 1 |
59,599,786 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1OCCc2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NCCC2OCCc3ccccc32)nc(NCc2ccc(O)c3ncccc23)n1 | HSA | 1 |
82,794,386 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C#CCOc1ccc(CN)cc1.Cl | Cc1cccc(N)c1Cl | C#CCOc1ccc(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cccc(C)c3Cl)n2)cc1 | sEH | 1 |
82,159,352 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | COc1c(N)cccc1F | COc1c(F)cccc1Nc1nc(NCCc2nc(-c3ccccc3)c(C)s2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
204,695,046 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)COC2=O | Cl.Cl.NCc1nc2c(s1)CCC2 | O=C1OCc2cc(Nc3nc(NCc4nc5c(s4)CCC5)nc(Nc4ccc([N+](=O)[O-])c(C(=O)N[Dy])c4)n3)ccc21 | BRD4 | 1 |
74,310,690 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC[C@H](CN)OC | Nc1ccc2c(c1)CNC2=O | COC[C@H](CNc1nc(Nc2ccc3c(c2)CNC3=O)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1)OC | BRD4 | 1 |
19,281,020 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC(=O)NC1CCCC1 | NCCC1CSC1 | CC(OC(C)(C)C)C(Nc1nc(NCCC(=O)NC2CCCC2)nc(NCCC2CSC2)n1)C(=O)N[Dy] | sEH | 1 |
55,669,313 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CCOC(=O)c1cnc(N)cn1 | COC1CCC(CCN)CC1 | CCOC(=O)c1cnc(Nc2nc(NCCC3CCC(OC)CC3)nc(NC(CC(=O)N[Dy])c3ccc(C)cc3)n2)cn1 | sEH | 1 |
249,273,342 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1c(N)cccc1Br | Cc1c(Br)cccc1Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1 | BRD4 | 1 |
70,606,092 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1nc2ccc(Cl)cc2o1 | N#Cc1cccc(C[C@H](CC(=O)N[Dy])Nc2nc(Nc3nc4ccc(Cl)cc4o3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)c1 | BRD4 | 1 |
83,420,972 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | Nc1cc(Br)ccn1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCc3c[nH]c4cc(Cl)ccc34)nc(Nc3cc(Br)ccn3)n2)CC1 | sEH | 1 |
13,339,479 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(N)cc1OC | Cc1cccc(OCCCN)c1C.Cl | COc1ccc(Nc2nc(NCCCOc3cccc(C)c3C)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
20,719,626 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(=O)SCCN.Cl | Cc1ccc(F)c(N)c1 | CCCCC(Nc1nc(NCCSC(C)=O)nc(Nc2cc(C)ccc2F)n1)C(=O)N[Dy] | BRD4 | 1 |
72,033,035 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOc1cc2c(cc1CN)OC(C)C2.Cl | Cc1cc2cc(CN)ccc2[nH]1 | CCOc1cc2c(cc1CNc1nc(NCc3ccc4[nH]c(C)cc4c3)nc(NC(CC3CCCCC3)C(=O)N[Dy])n1)OC(C)C2 | sEH | 1 |
98,873,427 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCc3cccnc3)nc(N[C@@H](Cc3ccc(F)cc3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
218,273,783 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)nn1C | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccnc(C(=O)N[Dy])c4)nc(Nc4cc(C)n(C)n4)n3)ccc2[nH]1 | sEH | 1 |
19,903,445 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cncc(N)c1 | Cl.Cl.NCc1nccn1-c1ccccc1 | CCC(C)C(Nc1nc(NCc2nccn2-c2ccccc2)nc(Nc2cncc(OC)c2)n1)C(=O)N[Dy] | sEH | 1 |
125,550,453 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | COc1cc(Br)ccc1N | COc1cc(Br)ccc1Nc1nc(Nc2ccc(OC)c(OC)c2)nc(N[C@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1 | BRD4 | 1 |
263,436,300 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1ccc2c(c1)CCC2=O | O=C(C[C@H](C/C=C/c1ccccc1)Nc1nc(Nc2ccc3c(c2)CCC3=O)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 1 |
202,223,287 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | CC(C)c1nc(N)sc1Br | CC(C)c1nc(Nc2nc(NCc3nnc(-c4ccncc4)[nH]3)nc(Nc3ccc(F)cc3C(=O)N[Dy])n2)sc1Br | HSA | 1 |
19,535,155 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cn[nH]c1 | Nc1nc(Br)cn2ccnc12 | CC(OC(C)(C)C)C(Nc1nc(Nc2cn[nH]c2)nc(Nc2nc(Br)cn3ccnc23)n1)C(=O)N[Dy] | HSA | 1 |
153,659,827 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)NC(=O)NCCN.Cl.Cl | Cn1c(N)cc(=O)n(C)c1=O | CC(C)NC(=O)NCCNc1nc(Nc2c(I)cccc2C(=O)N[Dy])nc(Nc2cc(=O)n(C)c(=O)n2C)n1 | HSA | 1 |
82,261,739 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | CS(=O)C1(CN)CCC1 | CS(=O)C1(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3(O)C4C5CC6C7C5CC4C7C63)n2)CCC1 | sEH | 1 |
227,330,877 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | NC/C=C/Br | CC(CCN)S(C)=O | CC(CCNc1nc(NC/C=C/Br)nc(Nc2nc3ccc(C(=O)N[Dy])cc3s2)n1)S(C)=O | BRD4 | 1 |
174,823,855 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(NCc3cncc(F)c3)nc(Nc3cc(F)cc(F)c3C(=O)N[Dy])n2)[nH]n1 | HSA | 1 |
252,098,572 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(CN)oc1C.Cl.Cl | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | Cc1nc(CNc2nc(Nc3cc(Cl)nc(Cl)c3[N+](=O)[O-])nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(F)c3)n2)oc1C | HSA | 1 |
97,797,140 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1c2c(cc3c1CCC3)CCC2 | CC(C)(CN)CCC#N | CC(C)(CCC#N)CNc1nc(Nc2c3c(cc4c2CCC4)CCC3)nc(N[C@@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | sEH | 1 |
81,930,566 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COCCNC(=O)CN.Cl | Cc1[nH][nH]c(=O)c1CCN | COCCNC(=O)CNc1nc(NCCc2c(C)[nH][nH]c2=O)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
254,358,162 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc(-c2ccncc2)no1 | CC(=O)SCCN.Cl | CC(=O)SCCNc1nc(NCc2nc(-c3ccncc3)no2)nc(N[C@@H](CC(=O)N[Dy])Cc2cccs2)n1 | BRD4 | 1 |
83,001,794 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(C)(CN)C1CC1 | N#Cc1cnc2c(C#N)cnn2c1N | COC(C)(CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2c(C#N)cnc3c(C#N)cnn23)n1)C1CC1 | sEH | 1 |
125,935,021 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3ccnc(C(N)=O)c3)nc(N[C@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)c1 | HSA | 1 |
57,530,166 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCc1nccs1 | Cc1ccc(C[C@H](Nc2nc(NCc3nccs3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)C(=O)N[Dy])cc1 | BRD4 | 1 |
209,107,160 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | Nc1ncnc2[nH]cnc12 | O=C(N[Dy])c1c(Br)cccc1Nc1nc(Nc2cn[nH]c2)nc(Nc2ncnc3[nH]cnc23)n1 | sEH | 1 |
218,774,631 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1ccc2cnccc2c1 | O=C(N[Dy])c1cc(Nc2nc(Nc3ccc4cnccc4c3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)ccn1 | BRD4 | 1 |
83,796,518 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1F | NCCCc1cc(=O)[nH][nH]1 | O=c1cc(CCCNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cccnc3F)n2)[nH][nH]1 | sEH | 1 |
198,400,301 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Cc1nnc(N)o1 | CCOC(=O)c1ncccc1Nc1nc(Nc2nnc(C)o2)nc(Nc2ccc(Cl)cc2C(=O)N[Dy])n1 | sEH | 1 |
262,600,613 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | NCC1(C2CC2)CCCO1 | CC(C)(CCC#N)CNc1nc(NCC2(C3CC3)CCCO2)nc(N[C@@H](C/C=C/c2ccccc2)CC(=O)N[Dy])n1 | sEH | 1 |
236,427,776 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | C=C1CCC(CN)CC1.Cl | Cl.NCC12CC3CC(CC(C3)C1)C2 | C=C1CCC(CNc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)CC1 | sEH | 1 |
83,054,972 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | Nc1ncccc1C=O | COc1ccc(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ncccc3C=O)n2)c(C)c1OC | sEH | 1 |
83,871,722 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Cl | Nc1ccc(Cl)cc1F | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3ccc(Cl)cc3F)nc(Nc3nccnc3Cl)n2)CC1 | sEH | 1 |
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