Compile Data Set for Download or QSAR
Found 17 Enz. Inhib. hit(s) with Target = '3-hydroxyacyl-CoA dehydrogenase type-2'
Target3-hydroxyacyl-CoA dehydrogenase type-2(Homo sapiens (Human))
University of Kansas

US Patent
LigandPNGBDBM232928(US9346839, 9 | US9738668, Compound 9)
Show SMILES COc1ccc2nc(N[C@@H](c3ccccc3O)P(=O)(OC)OC)sc2c1
Show InChI InChI=1S/C17H19N2O5PS/c1-22-11-8-9-13-15(10-11)26-17(18-13)19-16(25(21,23-2)24-3)12-6-4-5-7-14(12)20/h4-10,16,20H,1-3H3,(H,18,19)/t16-/m1/s1
Affinity DataKi:  2.00E+3nM ΔG°:  -32.5kJ/mole IC50: 7.20E+3nM Kd:  264nMpH: 7.3 T: 2°CAssay Description:The assay for the inhibition of reduction of S-acetoacetyl-CoA (SAAC) by ABAD was carried out with ABAD (418 ng/ml), SAAC (172 μM), NADH (102 μ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
Target3-hydroxyacyl-CoA dehydrogenase type-2(Homo sapiens (Human))
University of Kansas

US Patent
LigandPNGBDBM232926(US9346839, 7 | US9738668, Compound 7)
Show SMILES CCOP(=O)(OCC)[C@@H](Nc1nc2ccc(OC)cc2s1)c1ccc(O)c(c1)C(=O)OC
Show InChI InChI=1S/C21H25N2O7PS/c1-5-29-31(26,30-6-2)19(13-7-10-17(24)15(11-13)20(25)28-4)23-21-22-16-9-8-14(27-3)12-18(16)32-21/h7-12,19,24H,5-6H2,1-4H3,(H,22,23)/t19-/m1/s1
Affinity DataKi:  2.80E+3nM ΔG°:  -31.7kJ/mole IC50: 9.90E+3nM Kd:  256nMpH: 7.3 T: 2°CAssay Description:The assay for the inhibition of reduction of S-acetoacetyl-CoA (SAAC) by ABAD was carried out with ABAD (418 ng/ml), SAAC (172 μM), NADH (102 μ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
Target3-hydroxyacyl-CoA dehydrogenase type-2(Homo sapiens (Human))
University of Kansas

US Patent
LigandPNGBDBM232923(US9346839, 4 | US9738668, Compound 4)
Show SMILES COC(=O)c1cc(ccc1O)[C@H](Nc1nc2ccc(OC)cc2s1)P(=O)(OC)OC
Show InChI InChI=1S/C19H21N2O7PS/c1-25-12-6-7-14-16(10-12)30-19(20-14)21-17(29(24,27-3)28-4)11-5-8-15(22)13(9-11)18(23)26-2/h5-10,17,22H,1-4H3,(H,20,21)/t17-/m1/s1
Affinity DataKi:  5.50E+3nM ΔG°:  -30.0kJ/mole IC50: 1.96E+4nM Kd:  496nMpH: 7.3 T: 2°CAssay Description:The assay for the inhibition of reduction of S-acetoacetyl-CoA (SAAC) by ABAD was carried out with ABAD (418 ng/ml), SAAC (172 μM), NADH (102 μ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
Target3-hydroxyacyl-CoA dehydrogenase type-2(Homo sapiens (Human))
University of Kansas

US Patent
LigandPNGBDBM232930(US9346839, 11 | US9738668, Compound 11)
Show SMILES COc1ccc2nc(N[C@@H](c3ccc[nH]3)P(=O)(OC)OC)sc2c1
Affinity DataKi:  9.60E+3nM ΔG°:  -28.6kJ/mole IC50: 3.41E+4nM Kd:  380nMpH: 7.3 T: 2°CAssay Description:The assay for the inhibition of reduction of S-acetoacetyl-CoA (SAAC) by ABAD was carried out with ABAD (418 ng/ml), SAAC (172 μM), NADH (102 μ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
Target3-hydroxyacyl-CoA dehydrogenase type-2(Homo sapiens (Human))
University of Kansas

US Patent
LigandPNGBDBM232927(US9346839, 8 | US9738668, Compound 8)
Show SMILES COc1ccc2nc(N[C@@H](c3ccc(O)cc3)P(=O)(OC)OC)sc2c1
Show InChI InChI=1S/C17H19N2O5PS/c1-22-13-8-9-14-15(10-13)26-17(18-14)19-16(25(21,23-2)24-3)11-4-6-12(20)7-5-11/h4-10,16,20H,1-3H3,(H,18,19)/t16-/m1/s1
Affinity DataKi:  1.49E+4nM ΔG°:  -27.5kJ/mole IC50: 5.27E+4nM Kd:  291nMpH: 7.4 T: 2°CAssay Description:The interactions between compounds and ABAD were performed using the dual flow cell BIACORE 3000 instrument. Surface Plasmon Resonance (SPR) studies ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
Target3-hydroxyacyl-CoA dehydrogenase type-2(Homo sapiens (Human))
University of Kansas

US Patent
LigandPNGBDBM232929(US9346839, 10 | US9738668, Compound 10)
Show SMILES COc1ccc2nc(N[C@@H](c3cccs3)P(=O)(OC)OC)sc2c1
Show InChI InChI=1S/C15H17N2O4PS2/c1-19-10-6-7-11-13(9-10)24-15(16-11)17-14(12-5-4-8-23-12)22(18,20-2)21-3/h4-9,14H,1-3H3,(H,16,17)/t14-/m1/s1
Affinity DataKi:  3.40E+4nM ΔG°:  -25.5kJ/mole IC50: 1.25E+5nMpH: 7.3 T: 2°CAssay Description:The assay for the inhibition of reduction of S-acetoacetyl-CoA (SAAC) by ABAD was carried out with ABAD (418 ng/ml), SAAC (172 μM), NADH (102 μ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
Target3-hydroxyacyl-CoA dehydrogenase type-2(Homo sapiens (Human))
University of Kansas

US Patent
LigandPNGBDBM232925(US9346839, 6 | US9738668, Compound 6)
Show SMILES CCOP(=O)(OCC)[C@@H](Nc1nc2cc(OC)ccc2s1)c1ccc(O)c(c1)C(=O)OC
Show InChI InChI=1S/C21H25N2O7PS/c1-5-29-31(26,30-6-2)19(13-7-9-17(24)15(11-13)20(25)28-4)23-21-22-16-12-14(27-3)8-10-18(16)32-21/h7-12,19,24H,5-6H2,1-4H3,(H,22,23)/t19-/m1/s1
Affinity DataKi:  4.49E+4nM ΔG°:  -24.8kJ/mole IC50: 1.65E+5nMpH: 7.3 T: 2°CAssay Description:The assay for the inhibition of reduction of S-acetoacetyl-CoA (SAAC) by ABAD was carried out with ABAD (418 ng/ml), SAAC (172 μM), NADH (102 μ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
Target3-hydroxyacyl-CoA dehydrogenase type-2(Homo sapiens (Human))
University of Kansas

US Patent
LigandPNGBDBM232927(US9346839, 8 | US9738668, Compound 8)
Show SMILES COc1ccc2nc(N[C@@H](c3ccc(O)cc3)P(=O)(OC)OC)sc2c1
Show InChI InChI=1S/C17H19N2O5PS/c1-22-13-8-9-14-15(10-13)26-17(18-14)19-16(25(21,23-2)24-3)11-4-6-12(20)7-5-11/h4-10,16,20H,1-3H3,(H,18,19)/t16-/m1/s1
Affinity DataKi:  7.06E+4nM ΔG°:  -23.7kJ/mole IC50: 2.59E+5nMpH: 7.3 T: 2°CAssay Description:The assay for the inhibition of reduction of S-acetoacetyl-CoA (SAAC) by ABAD was carried out with ABAD (418 ng/ml), SAAC (172 μM), NADH (102 μ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
Target3-hydroxyacyl-CoA dehydrogenase type-2(Homo sapiens (Human))
University of Kansas

US Patent
LigandPNGBDBM232924(US9346839, 5 | US9738668, Compound 5)
Show SMILES COC(=O)c1cc(ccc1O)[C@H](Nc1nc2cc(F)ccc2s1)P(=O)(OC)OC
Show InChI InChI=1S/C18H18FN2O6PS/c1-25-17(23)12-8-10(4-6-14(12)22)16(28(24,26-2)27-3)21-18-20-13-9-11(19)5-7-15(13)29-18/h4-9,16,22H,1-3H3,(H,20,21)/t16-/m1/s1
Affinity DataKi:  9.11E+4nM ΔG°:  -23.1kJ/mole IC50: 3.35E+5nM Kd:  954nMpH: 7.3 T: 2°CAssay Description:The assay for the inhibition of reduction of S-acetoacetyl-CoA (SAAC) by ABAD was carried out with ABAD (418 ng/ml), SAAC (172 μM), NADH (102 μ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
Target3-hydroxyacyl-CoA dehydrogenase type-2(Homo sapiens (Human))
University of Kansas

US Patent
LigandPNGBDBM232923(US9346839, 4 | US9738668, Compound 4)
Show SMILES COC(=O)c1cc(ccc1O)[C@H](Nc1nc2ccc(OC)cc2s1)P(=O)(OC)OC
Show InChI InChI=1S/C19H21N2O7PS/c1-25-12-6-7-14-16(10-12)30-19(20-14)21-17(29(24,27-3)28-4)11-5-8-15(22)13(9-11)18(23)26-2/h5-10,17,22H,1-4H3,(H,20,21)/t17-/m1/s1
Affinity DataKi:  9.66E+4nM ΔG°:  -22.9kJ/mole IC50: 3.41E+5nM Kd:  496nMpH: 7.4 T: 2°CAssay Description:The interactions between compounds and ABAD were performed using the dual flow cell BIACORE 3000 instrument. Surface Plasmon Resonance (SPR) studies ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
Target3-hydroxyacyl-CoA dehydrogenase type-2(Homo sapiens (Human))
University of Kansas

US Patent
LigandPNGBDBM232931(US9346839, 15 | US9738668, Compound 15)
Show SMILES COc1ccc2nc(N[C@@H](c3ccc(F)cc3)P(=O)(OC)OC)sc2c1
Show InChI InChI=1S/C17H18FN2O4PS/c1-22-13-8-9-14-15(10-13)26-17(19-14)20-16(25(21,23-2)24-3)11-4-6-12(18)7-5-11/h4-10,16H,1-3H3,(H,19,20)/t16-/m1/s1
Affinity DataKi:  3.56E+5nM ΔG°:  -19.7kJ/mole IC50: 1.26E+6nM Kd:  264nMpH: 7.4 T: 2°CAssay Description:The interactions between compounds and ABAD were performed using the dual flow cell BIACORE 3000 instrument. Surface Plasmon Resonance (SPR) studies ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
Target3-hydroxyacyl-CoA dehydrogenase type-2(Mus musculus)
Laval University

Curated by ChEMBL
LigandPNGBDBM17292((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
Affinity DataIC50: 1.55E+5nMAssay Description:Inhibition of recombinant mouse full-length 17beta-HSD10 (2 to 261 residues) assessed as reduction in transformation of [14C]-E2 to E1 after 48 hrs i...More data for this Ligand-Target Pair
Target3-hydroxyacyl-CoA dehydrogenase type-2(Mus musculus)
Laval University

Curated by ChEMBL
LigandPNGBDBM50466363(CHEMBL4277154)
Show SMILES COc1cccc(CN2CCN(C[C@@]3(O)CC[C@@]4(C)[C@@H](CC[C@H]5[C@@H]6CC[C@@H](O)[C@@]6(C)CC[C@H]45)C3)CC2)c1
Show InChI InChI=1S/C32H50N2O3/c1-30-13-14-32(36,22-34-17-15-33(16-18-34)21-23-5-4-6-25(19-23)37-3)20-24(30)7-8-26-27-9-10-29(35)31(27,2)12-11-28(26)30/h4-6,19,24,26-29,35-36H,7-18,20-22H2,1-3H3/t24-,26-,27-,28-,29+,30-,31-,32+/m0/s1
Affinity DataIC50: 2.35E+5nMAssay Description:Inhibition of recombinant mouse full-length 17beta-HSD10 (2 to 261 residues) assessed as reduction in transformation of [3H]-ALLOP to 5alpha-DHP afte...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
Target3-hydroxyacyl-CoA dehydrogenase type-2(Mus musculus)
Laval University

Curated by ChEMBL
LigandPNGBDBM50466363(CHEMBL4277154)
Show SMILES COc1cccc(CN2CCN(C[C@@]3(O)CC[C@@]4(C)[C@@H](CC[C@H]5[C@@H]6CC[C@@H](O)[C@@]6(C)CC[C@H]45)C3)CC2)c1
Show InChI InChI=1S/C32H50N2O3/c1-30-13-14-32(36,22-34-17-15-33(16-18-34)21-23-5-4-6-25(19-23)37-3)20-24(30)7-8-26-27-9-10-29(35)31(27,2)12-11-28(26)30/h4-6,19,24,26-29,35-36H,7-18,20-22H2,1-3H3/t24-,26-,27-,28-,29+,30-,31-,32+/m0/s1
Affinity DataIC50: 6.10E+5nMAssay Description:Inhibition of recombinant mouse full-length 17beta-HSD10 (2 to 261 residues) assessed as reduction in transformation of [14C]-E2 to E1 after 48 hrs i...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
Target3-hydroxyacyl-CoA dehydrogenase type-2(Mus musculus)
Laval University

Curated by ChEMBL
LigandPNGBDBM50466362(CHEMBL1813703)
Show SMILES COc1cccc(CN2CCN(C[C@@]3(O)CC[C@@]4(C)[C@@H](CC[C@H]5[C@@H]6CCC(=O)[C@@]6(C)CC[C@H]45)C3)CC2)c1
Show InChI InChI=1S/C32H48N2O3/c1-30-13-14-32(36,22-34-17-15-33(16-18-34)21-23-5-4-6-25(19-23)37-3)20-24(30)7-8-26-27-9-10-29(35)31(27,2)12-11-28(26)30/h4-6,19,24,26-28,36H,7-18,20-22H2,1-3H3/t24-,26-,27-,28-,30-,31-,32+/m0/s1
Affinity DataIC50: 7.10E+5nMAssay Description:Inhibition of recombinant mouse full-length 17beta-HSD10 (2 to 261 residues) assessed as reduction in transformation of [14C]-E2 to E1 after 48 hrs i...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
Target3-hydroxyacyl-CoA dehydrogenase type-2(Mus musculus)
Laval University

Curated by ChEMBL
LigandPNGBDBM17292((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
Affinity DataIC50: 7.70E+5nMAssay Description:Inhibition of recombinant mouse full-length 17beta-HSD10 (2 to 261 residues) assessed as reduction in transformation of [3H]-ALLOP to 5alpha-DHP afte...More data for this Ligand-Target Pair
Target3-hydroxyacyl-CoA dehydrogenase type-2(Mus musculus)
Laval University

Curated by ChEMBL
LigandPNGBDBM50466362(CHEMBL1813703)
Show SMILES COc1cccc(CN2CCN(C[C@@]3(O)CC[C@@]4(C)[C@@H](CC[C@H]5[C@@H]6CCC(=O)[C@@]6(C)CC[C@H]45)C3)CC2)c1
Show InChI InChI=1S/C32H48N2O3/c1-30-13-14-32(36,22-34-17-15-33(16-18-34)21-23-5-4-6-25(19-23)37-3)20-24(30)7-8-26-27-9-10-29(35)31(27,2)12-11-28(26)30/h4-6,19,24,26-28,36H,7-18,20-22H2,1-3H3/t24-,26-,27-,28-,30-,31-,32+/m0/s1
Affinity DataIC50: 9.85E+5nMAssay Description:Inhibition of recombinant mouse full-length 17beta-HSD10 (2 to 261 residues) assessed as reduction in transformation of [3H]-ALLOP to 5alpha-DHP afte...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid