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Compile Data Set for Download or QSAR

Found 54 hits of ph data with Target = 'Enoyl-ACP Reductase (InhA)'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM16300
PNG
(INH-NAD Adduct | ISONICOTINIC-ACETYL-NICOTINAMIDE-...)
Show SMILES NC(=O)C1=CN(C=C[C@@H]1C(=O)c1ccncc1)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C27H32N8O15P2/c28-23-17-25(32-10-31-23)35(11-33-17)27-22(40)20(38)16(49-27)9-47-52(44,45)50-51(42,43)46-8-15-19(37)21(39)26(48-15)34-6-3-13(14(7-34)24(29)41)18(36)12-1-4-30-5-2-12/h1-7,10-11,13,15-16,19-22,26-27,37-40H,8-9H2,(H2,29,41)(H,42,43)(H,44,45)(H2,28,31,32)/t13-,15+,16+,19+,20+,21+,22+,26+,27+/m0/s1
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0.75 -51.6n/an/an/an/an/a6.822



SUNY Stony Brook



Assay Description
Inhibition constants (Ki) were calculated by determining the kcat and Km (DDCoA) values at several fixed inhibitor concentrations. The inhibition dat...


ACS Chem Biol 1: 43-53 (2006)


Article DOI: 10.1021/cb0500042
BindingDB Entry DOI: 10.7270/Q2K35RWK
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM16298
PNG
(5-Octyl-2-phenoxy-phenol | 5-heptyl-2-phenoxylphen...)
Show SMILES CCCCCCCCc1ccc(Oc2ccccc2)c(O)c1
Show InChI InChI=1S/C20H26O2/c1-2-3-4-5-6-8-11-17-14-15-20(19(21)16-17)22-18-12-9-7-10-13-18/h7,9-10,12-16,21H,2-6,8,11H2,1H3
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1.10 -50.6n/an/an/an/an/a6.822



SUNY Stony Brook



Assay Description
Inhibition constants (Ki) were calculated by determining the kcat and Km (DDCoA) values at several fixed inhibitor concentrations. The inhibition dat...


ACS Chem Biol 1: 43-53 (2006)


Article DOI: 10.1021/cb0500042
BindingDB Entry DOI: 10.7270/Q2K35RWK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM16297
PNG
(5-Hexyl-2-phenoxy-phenol | 5-hexyl-2-phenoxylpheno...)
Show SMILES CCCCCCc1ccc(Oc2ccccc2)c(O)c1
Show InChI InChI=1S/C18H22O2/c1-2-3-4-6-9-15-12-13-18(17(19)14-15)20-16-10-7-5-8-11-16/h5,7-8,10-14,19H,2-4,6,9H2,1H3
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9.40 -45.4n/an/an/an/an/a6.822



SUNY Stony Brook



Assay Description
Inhibition constants (Ki) were calculated by determining the kcat and Km (DDCoA) values at several fixed inhibitor concentrations. The inhibition dat...


ACS Chem Biol 1: 43-53 (2006)


Article DOI: 10.1021/cb0500042
BindingDB Entry DOI: 10.7270/Q2K35RWK
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM16296
PNG
(5-Pentyl-2-phenoxy-phenol | 5-pentyl-2-phenoxylphe...)
Show SMILES CCCCCc1ccc(Oc2ccccc2)c(O)c1
Show InChI InChI=1S/C17H20O2/c1-2-3-5-8-14-11-12-17(16(18)13-14)19-15-9-6-4-7-10-15/h4,6-7,9-13,18H,2-3,5,8H2,1H3
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11.8 -44.8n/an/an/an/an/a6.822



SUNY Stony Brook



Assay Description
Inhibition constants (Ki) were calculated by determining the kcat and Km (DDCoA) values at several fixed inhibitor concentrations. The inhibition dat...


ACS Chem Biol 1: 43-53 (2006)


Article DOI: 10.1021/cb0500042
BindingDB Entry DOI: 10.7270/Q2K35RWK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM16299
PNG
(14PP | 2-phenoxy-5-tetradecylphenol)
Show SMILES CCCCCCCCCCCCCCc1ccc(Oc2ccccc2)c(O)c1
Show InChI InChI=1S/C26H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-23-20-21-26(25(27)22-23)28-24-18-15-13-16-19-24/h13,15-16,18-22,27H,2-12,14,17H2,1H3
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30.3 -42.5n/an/an/an/an/a6.822



SUNY Stony Brook



Assay Description
Inhibition constants (Ki) were calculated by determining the kcat and Km (DDCoA) values at several fixed inhibitor concentrations. The inhibition dat...


ACS Chem Biol 1: 43-53 (2006)


Article DOI: 10.1021/cb0500042
BindingDB Entry DOI: 10.7270/Q2K35RWK
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM8726
PNG
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)
Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
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220 -37.6n/an/an/an/an/a6.822



SUNY Stony Brook



Assay Description
Inhibition constants (Ki) were calculated by determining the kcat and Km (DDCoA) values at several fixed inhibitor concentrations. The inhibition dat...


ACS Chem Biol 1: 43-53 (2006)


Article DOI: 10.1021/cb0500042
BindingDB Entry DOI: 10.7270/Q2K35RWK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM15654
PNG
(N-(4-chlorophenyl)-1-cyclohexyl-5-oxopyrrolidine-3...)
Show SMILES Clc1ccc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)cc1
Show InChI InChI=1S/C17H21ClN2O2/c18-13-6-8-14(9-7-13)19-17(22)12-10-16(21)20(11-12)15-4-2-1-3-5-15/h6-9,12,15H,1-5,10-11H2,(H,19,22)
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n/an/a>1.00E+5n/an/an/an/a6.823



University of California at San Francisco



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


J Med Chem 49: 6308-23 (2006)


Article DOI: 10.1021/jm060715y
BindingDB Entry DOI: 10.7270/Q2707ZP0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM15655
PNG
(1-cyclohexyl-N-(3-iodophenyl)-5-oxopyrrolidine-3-c...)
Show SMILES Ic1cccc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)c1
Show InChI InChI=1S/C17H21IN2O2/c18-13-5-4-6-14(10-13)19-17(22)12-9-16(21)20(11-12)15-7-2-1-3-8-15/h4-6,10,12,15H,1-3,7-9,11H2,(H,19,22)
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n/an/an/an/an/an/an/a6.823



University of California at San Francisco



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


J Med Chem 49: 6308-23 (2006)


Article DOI: 10.1021/jm060715y
BindingDB Entry DOI: 10.7270/Q2707ZP0
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM15656
PNG
(1-cyclohexyl-N-(4-iodophenyl)-5-oxopyrrolidine-3-c...)
Show SMILES Ic1ccc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)cc1
Show InChI InChI=1S/C17H21IN2O2/c18-13-6-8-14(9-7-13)19-17(22)12-10-16(21)20(11-12)15-4-2-1-3-5-15/h6-9,12,15H,1-5,10-11H2,(H,19,22)
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n/an/a 1.45E+4n/an/an/an/a6.823



University of California at San Francisco



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


J Med Chem 49: 6308-23 (2006)


Article DOI: 10.1021/jm060715y
BindingDB Entry DOI: 10.7270/Q2707ZP0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM15657
PNG
(1-cyclohexyl-N-(3-methylphenyl)-5-oxopyrrolidine-3...)
Show SMILES Cc1cccc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)c1
Show InChI InChI=1S/C18H24N2O2/c1-13-6-5-7-15(10-13)19-18(22)14-11-17(21)20(12-14)16-8-3-2-4-9-16/h5-7,10,14,16H,2-4,8-9,11-12H2,1H3,(H,19,22)
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n/an/a 1.68E+4n/an/an/an/a6.823



University of California at San Francisco



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


J Med Chem 49: 6308-23 (2006)


Article DOI: 10.1021/jm060715y
BindingDB Entry DOI: 10.7270/Q2707ZP0
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM15658
PNG
(1-cyclohexyl-5-oxo-N-[3-(trifluoromethyl)phenyl]py...)
Show SMILES FC(F)(F)c1cccc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)c1
Show InChI InChI=1S/C18H21F3N2O2/c19-18(20,21)13-5-4-6-14(10-13)22-17(25)12-9-16(24)23(11-12)15-7-2-1-3-8-15/h4-6,10,12,15H,1-3,7-9,11H2,(H,22,25)
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n/an/a 3.51E+3n/an/an/an/a6.823



University of California at San Francisco



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


J Med Chem 49: 6308-23 (2006)


Article DOI: 10.1021/jm060715y
BindingDB Entry DOI: 10.7270/Q2707ZP0
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM15659
PNG
(1-cyclohexyl-N-(3-nitrophenyl)-5-oxopyrrolidine-3-...)
Show SMILES [O-][N+](=O)c1cccc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)c1
Show InChI InChI=1S/C17H21N3O4/c21-16-9-12(11-19(16)14-6-2-1-3-7-14)17(22)18-13-5-4-8-15(10-13)20(23)24/h4-5,8,10,12,14H,1-3,6-7,9,11H2,(H,18,22)
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n/an/a 1.06E+4n/an/an/an/a6.823



University of California at San Francisco



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


J Med Chem 49: 6308-23 (2006)


Article DOI: 10.1021/jm060715y
BindingDB Entry DOI: 10.7270/Q2707ZP0
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM15660
PNG
(1-cyclohexyl-N-(3-acetamidophenyl)-5-oxopyrrolidin...)
Show SMILES CC(=O)Nc1cccc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)c1
Show InChI InChI=1S/C19H25N3O3/c1-13(23)20-15-6-5-7-16(11-15)21-19(25)14-10-18(24)22(12-14)17-8-3-2-4-9-17/h5-7,11,14,17H,2-4,8-10,12H2,1H3,(H,20,23)(H,21,25)
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n/an/a>7.50E+4n/an/an/an/a6.823



University of California at San Francisco



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


J Med Chem 49: 6308-23 (2006)


Article DOI: 10.1021/jm060715y
BindingDB Entry DOI: 10.7270/Q2707ZP0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM15661
PNG
(1-cyclohexyl-N-[3-(2-methylpropyl)phenyl]-5-oxopyr...)
Show SMILES CC(C)Cc1cccc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)c1
Show InChI InChI=1S/C21H30N2O2/c1-15(2)11-16-7-6-8-18(12-16)22-21(25)17-13-20(24)23(14-17)19-9-4-3-5-10-19/h6-8,12,15,17,19H,3-5,9-11,13-14H2,1-2H3,(H,22,25)
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n/an/an/an/an/an/an/a6.823



University of California at San Francisco



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


J Med Chem 49: 6308-23 (2006)


Article DOI: 10.1021/jm060715y
BindingDB Entry DOI: 10.7270/Q2707ZP0
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM15661
PNG
(1-cyclohexyl-N-[3-(2-methylpropyl)phenyl]-5-oxopyr...)
Show SMILES CC(C)Cc1cccc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)c1
Show InChI InChI=1S/C21H30N2O2/c1-15(2)11-16-7-6-8-18(12-16)22-21(25)17-13-20(24)23(14-17)19-9-4-3-5-10-19/h6-8,12,15,17,19H,3-5,9-11,13-14H2,1-2H3,(H,22,25)
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n/an/a 5.55E+3n/an/an/an/a6.823



University of California at San Francisco



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


J Med Chem 49: 6308-23 (2006)


Article DOI: 10.1021/jm060715y
BindingDB Entry DOI: 10.7270/Q2707ZP0
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM15663
PNG
(1-cyclohexyl-N-(4-acetamidophenyl)-5-oxopyrrolidin...)
Show SMILES CC(=O)Nc1ccc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)cc1
Show InChI InChI=1S/C19H25N3O3/c1-13(23)20-15-7-9-16(10-8-15)21-19(25)14-11-18(24)22(12-14)17-5-3-2-4-6-17/h7-10,14,17H,2-6,11-12H2,1H3,(H,20,23)(H,21,25)
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n/an/a>1.00E+5n/an/an/an/a6.823



University of California at San Francisco



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


J Med Chem 49: 6308-23 (2006)


Article DOI: 10.1021/jm060715y
BindingDB Entry DOI: 10.7270/Q2707ZP0
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM15664
PNG
(1-cyclohexyl-N-(4-acetylphenyl)-5-oxopyrrolidine-3...)
Show SMILES CC(=O)c1ccc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)cc1
Show InChI InChI=1S/C19H24N2O3/c1-13(22)14-7-9-16(10-8-14)20-19(24)15-11-18(23)21(12-15)17-5-3-2-4-6-17/h7-10,15,17H,2-6,11-12H2,1H3,(H,20,24)
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n/an/a 7.36E+4n/an/an/an/a6.823



University of California at San Francisco



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


J Med Chem 49: 6308-23 (2006)


Article DOI: 10.1021/jm060715y
BindingDB Entry DOI: 10.7270/Q2707ZP0
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM15665
PNG
(1-cyclohexyl-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3...)
Show SMILES CCOc1ccc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)cc1
Show InChI InChI=1S/C19H26N2O3/c1-2-24-17-10-8-15(9-11-17)20-19(23)14-12-18(22)21(13-14)16-6-4-3-5-7-16/h8-11,14,16H,2-7,12-13H2,1H3,(H,20,23)
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n/an/a>1.00E+5n/an/an/an/a6.823



University of California at San Francisco



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


J Med Chem 49: 6308-23 (2006)


Article DOI: 10.1021/jm060715y
BindingDB Entry DOI: 10.7270/Q2707ZP0
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM15666
PNG
(1-cyclohexyl-5-oxo-N-(4-phenoxyphenyl)pyrrolidine-...)
Show SMILES O=C(Nc1ccc(Oc2ccccc2)cc1)C1CN(C2CCCCC2)C(=O)C1
Show InChI InChI=1S/C23H26N2O3/c26-22-15-17(16-25(22)19-7-3-1-4-8-19)23(27)24-18-11-13-21(14-12-18)28-20-9-5-2-6-10-20/h2,5-6,9-14,17,19H,1,3-4,7-8,15-16H2,(H,24,27)
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n/an/a>1.00E+5n/an/an/an/a6.823



University of California at San Francisco



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


J Med Chem 49: 6308-23 (2006)


Article DOI: 10.1021/jm060715y
BindingDB Entry DOI: 10.7270/Q2707ZP0
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM8726
PNG
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)
Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
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n/an/a 1.00E+3n/an/an/an/a6.822



SUNY Stony Brook



Assay Description
The assay measured the NADH-dependent catalysis of a DD-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to NAD. Th...


ACS Chem Biol 1: 43-53 (2006)


Article DOI: 10.1021/cb0500042
BindingDB Entry DOI: 10.7270/Q2K35RWK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM16294
PNG
(2PP | 5-Ethyl-2-phenoxy-phenol | 5-butyl-2-phenoxy...)
Show SMILES CCc1ccc(Oc2ccccc2)c(O)c1
Show InChI InChI=1S/C14H14O2/c1-2-11-8-9-14(13(15)10-11)16-12-6-4-3-5-7-12/h3-10,15H,2H2,1H3
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n/an/a 2.00E+3n/an/an/an/a6.822



SUNY Stony Brook



Assay Description
The assay measured the NADH-dependent catalysis of a DD-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to NAD. Th...


ACS Chem Biol 1: 43-53 (2006)


Article DOI: 10.1021/cb0500042
BindingDB Entry DOI: 10.7270/Q2K35RWK
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM16295
PNG
(4PP | 5-Butyl-2-phenoxy-phenol | 5-butyl-2-phenoxy...)
Show SMILES CCCCc1ccc(Oc2ccccc2)c(O)c1
Show InChI InChI=1S/C16H18O2/c1-2-3-7-13-10-11-16(15(17)12-13)18-14-8-5-4-6-9-14/h4-6,8-12,17H,2-3,7H2,1H3
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n/an/a 80n/an/an/an/a6.822



SUNY Stony Brook



Assay Description
The assay measured the NADH-dependent catalysis of a DD-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to NAD. Th...


ACS Chem Biol 1: 43-53 (2006)


Article DOI: 10.1021/cb0500042
BindingDB Entry DOI: 10.7270/Q2K35RWK
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM16296
PNG
(5-Pentyl-2-phenoxy-phenol | 5-pentyl-2-phenoxylphe...)
Show SMILES CCCCCc1ccc(Oc2ccccc2)c(O)c1
Show InChI InChI=1S/C17H20O2/c1-2-3-5-8-14-11-12-17(16(18)13-14)19-15-9-6-4-7-10-15/h4,6-7,9-13,18H,2-3,5,8H2,1H3
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n/an/a 17n/an/an/an/a6.822



SUNY Stony Brook



Assay Description
The assay measured the NADH-dependent catalysis of a DD-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to NAD. Th...


ACS Chem Biol 1: 43-53 (2006)


Article DOI: 10.1021/cb0500042
BindingDB Entry DOI: 10.7270/Q2K35RWK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM16297
PNG
(5-Hexyl-2-phenoxy-phenol | 5-hexyl-2-phenoxylpheno...)
Show SMILES CCCCCCc1ccc(Oc2ccccc2)c(O)c1
Show InChI InChI=1S/C18H22O2/c1-2-3-4-6-9-15-12-13-18(17(19)14-15)20-16-10-7-5-8-11-16/h5,7-8,10-14,19H,2-4,6,9H2,1H3
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n/an/a 11n/an/an/an/a6.822



SUNY Stony Brook



Assay Description
The assay measured the NADH-dependent catalysis of a DD-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to NAD. Th...


ACS Chem Biol 1: 43-53 (2006)


Article DOI: 10.1021/cb0500042
BindingDB Entry DOI: 10.7270/Q2K35RWK
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM16298
PNG
(5-Octyl-2-phenoxy-phenol | 5-heptyl-2-phenoxylphen...)
Show SMILES CCCCCCCCc1ccc(Oc2ccccc2)c(O)c1
Show InChI InChI=1S/C20H26O2/c1-2-3-4-5-6-8-11-17-14-15-20(19(21)16-17)22-18-12-9-7-10-13-18/h7,9-10,12-16,21H,2-6,8,11H2,1H3
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n/an/a 5n/an/an/an/a6.822



SUNY Stony Brook



Assay Description
The assay measured the NADH-dependent catalysis of a DD-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to NAD. Th...


ACS Chem Biol 1: 43-53 (2006)


Article DOI: 10.1021/cb0500042
BindingDB Entry DOI: 10.7270/Q2K35RWK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM16299
PNG
(14PP | 2-phenoxy-5-tetradecylphenol)
Show SMILES CCCCCCCCCCCCCCc1ccc(Oc2ccccc2)c(O)c1
Show InChI InChI=1S/C26H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-23-20-21-26(25(27)22-23)28-24-18-15-13-16-19-24/h13,15-16,18-22,27H,2-12,14,17H2,1H3
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n/an/a 150n/an/an/an/a6.822



SUNY Stony Brook



Assay Description
The assay measured the NADH-dependent catalysis of a DD-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to NAD. Th...


ACS Chem Biol 1: 43-53 (2006)


Article DOI: 10.1021/cb0500042
BindingDB Entry DOI: 10.7270/Q2K35RWK
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM25772
PNG
(1-benzoyl-4-phenylpiperazine | piperazine, a1)
Show SMILES O=C(N1CCN(CC1)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C17H18N2O/c20-17(15-7-3-1-4-8-15)19-13-11-18(12-14-19)16-9-5-2-6-10-16/h1-10H,11-14H2
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n/an/a 3.89E+4n/an/an/an/a6.823



Incyte Corporation



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


Bioorg Med Chem 15: 6649-58 (2007)


Article DOI: 10.1016/j.bmc.2007.08.013
BindingDB Entry DOI: 10.7270/Q24M92VH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM25773
PNG
(1-[(4-methylphenyl)carbonyl]-4-phenylpiperazine | ...)
Show SMILES Cc1ccc(cc1)C(=O)N1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C18H20N2O/c1-15-7-9-16(10-8-15)18(21)20-13-11-19(12-14-20)17-5-3-2-4-6-17/h2-10H,11-14H2,1H3
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n/an/a 1.66E+4n/an/an/an/a6.823



Incyte Corporation



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


Bioorg Med Chem 15: 6649-58 (2007)


Article DOI: 10.1016/j.bmc.2007.08.013
BindingDB Entry DOI: 10.7270/Q24M92VH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM25774
PNG
(1-[(4-methylphenyl)carbonyl]-4-[3-(trifluoromethyl...)
Show SMILES Cc1ccc(cc1)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C19H19F3N2O/c1-14-5-7-15(8-6-14)18(25)24-11-9-23(10-12-24)17-4-2-3-16(13-17)19(20,21)22/h2-8,13H,9-12H2,1H3
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n/an/a 6.26E+3n/an/an/an/a6.823



Incyte Corporation



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


Bioorg Med Chem 15: 6649-58 (2007)


Article DOI: 10.1016/j.bmc.2007.08.013
BindingDB Entry DOI: 10.7270/Q24M92VH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM25775
PNG
(1-(3-chlorophenyl)-4-[(4-methylphenyl)carbonyl]pip...)
Show SMILES Cc1ccc(cc1)C(=O)N1CCN(CC1)c1cccc(Cl)c1
Show InChI InChI=1S/C18H19ClN2O/c1-14-5-7-15(8-6-14)18(22)21-11-9-20(10-12-21)17-4-2-3-16(19)13-17/h2-8,13H,9-12H2,1H3
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n/an/a 3.07E+3n/an/an/an/a6.823



Incyte Corporation



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


Bioorg Med Chem 15: 6649-58 (2007)


Article DOI: 10.1016/j.bmc.2007.08.013
BindingDB Entry DOI: 10.7270/Q24M92VH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM25776
PNG
(1-(3-chlorophenyl)-4-[(3-methylphenyl)carbonyl]pip...)
Show SMILES Cc1cccc(c1)C(=O)N1CCN(CC1)c1cccc(Cl)c1
Show InChI InChI=1S/C18H19ClN2O/c1-14-4-2-5-15(12-14)18(22)21-10-8-20(9-11-21)17-7-3-6-16(19)13-17/h2-7,12-13H,8-11H2,1H3
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n/an/a 9.43E+3n/an/an/an/a6.823



Incyte Corporation



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


Bioorg Med Chem 15: 6649-58 (2007)


Article DOI: 10.1016/j.bmc.2007.08.013
BindingDB Entry DOI: 10.7270/Q24M92VH
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM25777
PNG
(1-[(3-methylphenyl)carbonyl]-4-(4-nitrophenyl)pipe...)
Show SMILES Cc1cccc(c1)C(=O)N1CCN(CC1)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C18H19N3O3/c1-14-3-2-4-15(13-14)18(22)20-11-9-19(10-12-20)16-5-7-17(8-6-16)21(23)24/h2-8,13H,9-12H2,1H3
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n/an/a 1.55E+4n/an/an/an/a6.823



Incyte Corporation



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


Bioorg Med Chem 15: 6649-58 (2007)


Article DOI: 10.1016/j.bmc.2007.08.013
BindingDB Entry DOI: 10.7270/Q24M92VH
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM25778
PNG
(1-(3-chlorophenyl)-4-[(3,4-dimethylphenyl)carbonyl...)
Show SMILES Cc1ccc(cc1C)C(=O)N1CCN(CC1)c1cccc(Cl)c1
Show InChI InChI=1S/C19H21ClN2O/c1-14-6-7-16(12-15(14)2)19(23)22-10-8-21(9-11-22)18-5-3-4-17(20)13-18/h3-7,12-13H,8-11H2,1-2H3
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n/an/a 990n/an/an/an/a6.823



Incyte Corporation



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


Bioorg Med Chem 15: 6649-58 (2007)


Article DOI: 10.1016/j.bmc.2007.08.013
BindingDB Entry DOI: 10.7270/Q24M92VH
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM25779
PNG
(1-[(3,4-dimethylphenyl)carbonyl]-4-[3-(trifluorome...)
Show SMILES Cc1ccc(cc1C)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C20H21F3N2O/c1-14-6-7-16(12-15(14)2)19(26)25-10-8-24(9-11-25)18-5-3-4-17(13-18)20(21,22)23/h3-7,12-13H,8-11H2,1-2H3
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n/an/a 1.85E+3n/an/an/an/a6.823



Incyte Corporation



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


Bioorg Med Chem 15: 6649-58 (2007)


Article DOI: 10.1016/j.bmc.2007.08.013
BindingDB Entry DOI: 10.7270/Q24M92VH
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM25780
PNG
(1-(3-chlorophenyl)-4-{[4-(propan-2-yl)phenyl]carbo...)
Show SMILES CC(C)c1ccc(cc1)C(=O)N1CCN(CC1)c1cccc(Cl)c1
Show InChI InChI=1S/C20H23ClN2O/c1-15(2)16-6-8-17(9-7-16)20(24)23-12-10-22(11-13-23)19-5-3-4-18(21)14-19/h3-9,14-15H,10-13H2,1-2H3
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n/an/a>1.00E+5n/an/an/an/a6.823



Incyte Corporation



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


Bioorg Med Chem 15: 6649-58 (2007)


Article DOI: 10.1016/j.bmc.2007.08.013
BindingDB Entry DOI: 10.7270/Q24M92VH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM25781
PNG
(1-[(4-tert-butylphenyl)carbonyl]-4-(3-chlorophenyl...)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)N1CCN(CC1)c1cccc(Cl)c1
Show InChI InChI=1S/C21H25ClN2O/c1-21(2,3)17-9-7-16(8-10-17)20(25)24-13-11-23(12-14-24)19-6-4-5-18(22)15-19/h4-10,15H,11-14H2,1-3H3
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n/an/a>1.00E+5n/an/an/an/a6.823



Incyte Corporation



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


Bioorg Med Chem 15: 6649-58 (2007)


Article DOI: 10.1016/j.bmc.2007.08.013
BindingDB Entry DOI: 10.7270/Q24M92VH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM25782
PNG
(1-[(4-tert-butylphenyl)carbonyl]-4-[3-(trifluorome...)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C22H25F3N2O/c1-21(2,3)17-9-7-16(8-10-17)20(28)27-13-11-26(12-14-27)19-6-4-5-18(15-19)22(23,24)25/h4-10,15H,11-14H2,1-3H3
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Incyte Corporation



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


Bioorg Med Chem 15: 6649-58 (2007)


Article DOI: 10.1016/j.bmc.2007.08.013
BindingDB Entry DOI: 10.7270/Q24M92VH
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM25783
PNG
(1-[(4-tert-butylphenyl)carbonyl]-4-(3-chloro-4-met...)
Show SMILES Cc1ccc(cc1Cl)N1CCN(CC1)C(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C22H27ClN2O/c1-16-5-10-19(15-20(16)23)24-11-13-25(14-12-24)21(26)17-6-8-18(9-7-17)22(2,3)4/h5-10,15H,11-14H2,1-4H3
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Incyte Corporation



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


Bioorg Med Chem 15: 6649-58 (2007)


Article DOI: 10.1016/j.bmc.2007.08.013
BindingDB Entry DOI: 10.7270/Q24M92VH
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM25784
PNG
(1-(3-chlorophenyl)-4-[(2-fluorophenyl)carbonyl]pip...)
Show SMILES Fc1ccccc1C(=O)N1CCN(CC1)c1cccc(Cl)c1
Show InChI InChI=1S/C17H16ClFN2O/c18-13-4-3-5-14(12-13)20-8-10-21(11-9-20)17(22)15-6-1-2-7-16(15)19/h1-7,12H,8-11H2
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n/an/a 1.39E+4n/an/an/an/a6.823



Incyte Corporation



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


Bioorg Med Chem 15: 6649-58 (2007)


Article DOI: 10.1016/j.bmc.2007.08.013
BindingDB Entry DOI: 10.7270/Q24M92VH
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM25785
PNG
(1-(3-chlorophenyl)-4-[(4-fluorophenyl)carbonyl]pip...)
Show SMILES Fc1ccc(cc1)C(=O)N1CCN(CC1)c1cccc(Cl)c1
Show InChI InChI=1S/C17H16ClFN2O/c18-14-2-1-3-16(12-14)20-8-10-21(11-9-20)17(22)13-4-6-15(19)7-5-13/h1-7,12H,8-11H2
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n/an/a 9.74E+3n/an/an/an/a6.823



Incyte Corporation



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


Bioorg Med Chem 15: 6649-58 (2007)


Article DOI: 10.1016/j.bmc.2007.08.013
BindingDB Entry DOI: 10.7270/Q24M92VH
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM25786
PNG
(1-(3-chlorophenyl)-4-[(3-chlorophenyl)carbonyl]pip...)
Show SMILES Clc1cccc(c1)N1CCN(CC1)C(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C17H16Cl2N2O/c18-14-4-1-3-13(11-14)17(22)21-9-7-20(8-10-21)16-6-2-5-15(19)12-16/h1-6,11-12H,7-10H2
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n/an/a 6.73E+3n/an/an/an/a6.823



Incyte Corporation



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


Bioorg Med Chem 15: 6649-58 (2007)


Article DOI: 10.1016/j.bmc.2007.08.013
BindingDB Entry DOI: 10.7270/Q24M92VH
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM25787
PNG
(1-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)carbonyl...)
Show SMILES Clc1cccc(c1)N1CCN(CC1)C(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C17H15Cl3N2O/c18-13-2-1-3-14(11-13)21-6-8-22(9-7-21)17(23)12-4-5-15(19)16(20)10-12/h1-5,10-11H,6-9H2
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n/an/a 6.05E+3n/an/an/an/a6.823



Incyte Corporation



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


Bioorg Med Chem 15: 6649-58 (2007)


Article DOI: 10.1016/j.bmc.2007.08.013
BindingDB Entry DOI: 10.7270/Q24M92VH
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM25788
PNG
(1-[(3,4-dichlorophenyl)carbonyl]-4-phenylpiperazin...)
Show SMILES Clc1ccc(cc1Cl)C(=O)N1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C17H16Cl2N2O/c18-15-7-6-13(12-16(15)19)17(22)21-10-8-20(9-11-21)14-4-2-1-3-5-14/h1-7,12H,8-11H2
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n/an/a 1.76E+4n/an/an/an/a6.823



Incyte Corporation



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


Bioorg Med Chem 15: 6649-58 (2007)


Article DOI: 10.1016/j.bmc.2007.08.013
BindingDB Entry DOI: 10.7270/Q24M92VH
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM25789
PNG
(1-benzoyl-4-benzylpiperazine | piperazine, a18)
Show SMILES O=C(N1CCN(Cc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C18H20N2O/c21-18(17-9-5-2-6-10-17)20-13-11-19(12-14-20)15-16-7-3-1-4-8-16/h1-10H,11-15H2
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n/an/a 3.15E+4n/an/an/an/a6.823



Incyte Corporation



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


Bioorg Med Chem 15: 6649-58 (2007)


Article DOI: 10.1016/j.bmc.2007.08.013
BindingDB Entry DOI: 10.7270/Q24M92VH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM25790
PNG
(4-benzyl-1-[(3-chlorophenyl)carbonyl]piperidine | ...)
Show SMILES Clc1cccc(c1)C(=O)N1CCC(Cc2ccccc2)CC1
Show InChI InChI=1S/C19H20ClNO/c20-18-8-4-7-17(14-18)19(22)21-11-9-16(10-12-21)13-15-5-2-1-3-6-15/h1-8,14,16H,9-13H2
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n/an/a 7.74E+3n/an/an/an/a6.823



Incyte Corporation



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


Bioorg Med Chem 15: 6649-58 (2007)


Article DOI: 10.1016/j.bmc.2007.08.013
BindingDB Entry DOI: 10.7270/Q24M92VH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM25791
PNG
(4-benzyl-1-[(2-fluorophenyl)carbonyl]piperidine | ...)
Show SMILES Fc1ccccc1C(=O)N1CCC(Cc2ccccc2)CC1
Show InChI InChI=1S/C19H20FNO/c20-18-9-5-4-8-17(18)19(22)21-12-10-16(11-13-21)14-15-6-2-1-3-7-15/h1-9,16H,10-14H2
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n/an/a 1.41E+4n/an/an/an/a6.823



Incyte Corporation



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


Bioorg Med Chem 15: 6649-58 (2007)


Article DOI: 10.1016/j.bmc.2007.08.013
BindingDB Entry DOI: 10.7270/Q24M92VH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM25792
PNG
(4-benzyl-1-[(4-methylphenyl)carbonyl]piperidine | ...)
Show SMILES Cc1ccc(cc1)C(=O)N1CCC(Cc2ccccc2)CC1
Show InChI InChI=1S/C20H23NO/c1-16-7-9-19(10-8-16)20(22)21-13-11-18(12-14-21)15-17-5-3-2-4-6-17/h2-10,18H,11-15H2,1H3
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n/an/a 5.16E+3n/an/an/an/a6.823



Incyte Corporation



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


Bioorg Med Chem 15: 6649-58 (2007)


Article DOI: 10.1016/j.bmc.2007.08.013
BindingDB Entry DOI: 10.7270/Q24M92VH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM15653
PNG
(N-(3-chlorophenyl)-1-cyclohexyl-5-oxopyrrolidine-3...)
Show SMILES Clc1cccc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)c1
Show InChI InChI=1S/C17H21ClN2O2/c18-13-5-4-6-14(10-13)19-17(22)12-9-16(21)20(11-12)15-7-2-1-3-8-15/h4-6,10,12,15H,1-3,7-9,11H2,(H,19,22)
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n/an/a 1.35E+3n/an/an/an/a6.823



University of California at San Francisco



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


J Med Chem 49: 6308-23 (2006)


Article DOI: 10.1021/jm060715y
BindingDB Entry DOI: 10.7270/Q2707ZP0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM15652
PNG
(N-(4-bromophenyl)-1-cyclohexyl-5-oxopyrrolidine-3-...)
Show SMILES Brc1ccc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)cc1
Show InChI InChI=1S/C17H21BrN2O2/c18-13-6-8-14(9-7-13)19-17(22)12-10-16(21)20(11-12)15-4-2-1-3-5-15/h6-9,12,15H,1-5,10-11H2,(H,19,22)
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n/an/a 2.80E+4n/an/an/an/a6.823



University of California at San Francisco



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


J Med Chem 49: 6308-23 (2006)


Article DOI: 10.1021/jm060715y
BindingDB Entry DOI: 10.7270/Q2707ZP0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM15651
PNG
(N-(3-bromophenyl)-1-cyclohexyl-5-oxopyrrolidine-3-...)
Show SMILES Brc1cccc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)c1
Show InChI InChI=1S/C17H21BrN2O2/c18-13-5-4-6-14(10-13)19-17(22)12-9-16(21)20(11-12)15-7-2-1-3-8-15/h4-6,10,12,15H,1-3,7-9,11H2,(H,19,22)
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n/an/a 890n/an/an/an/a6.823



University of California at San Francisco



Assay Description
The assay measured the NADH-dependent catalysis of an octenoyl-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to ...


J Med Chem 49: 6308-23 (2006)


Article DOI: 10.1021/jm060715y
BindingDB Entry DOI: 10.7270/Q2707ZP0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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