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Found 100 hits of Enz. Inhib. data with enzyme = 'Enoyl-ACP Reductase (InhA)' and Substrate = 'BDBM15648'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM25795
PNG
(1-benzoyl-4-(9H-fluoren-9-yl)piperazine | piperazi...)
Show SMILES O=C(N1CCN(CC1)C1c2ccccc2-c2ccccc12)c1ccccc1
Show InChI InChI=1S/C24H22N2O/c27-24(18-8-2-1-3-9-18)26-16-14-25(15-17-26)23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23H,14-17H2
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n/an/a 90n/an/an/an/an/an/a



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)
BDBM15709
PNG
(1-Cyclohexyl-N-(3,5-diphenyl-4-hydroxyl)phenyl-5-o...)
Show SMILES Oc1c(cc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)cc1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C29H30N2O3/c32-27-16-22(19-31(27)24-14-8-3-9-15-24)29(34)30-23-17-25(20-10-4-1-5-11-20)28(33)26(18-23)21-12-6-2-7-13-21/h1-2,4-7,10-13,17-18,22,24,33H,3,8-9,14-16,19H2,(H,30,34)
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n/an/a 140n/an/an/an/an/an/a



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)
BDBM25796
PNG
(5-{[4-(9H-fluoren-9-yl)piperazin-1-yl]carbonyl}-1H...)
Show SMILES O=C(N1CCN(CC1)C1c2ccccc2-c2ccccc12)c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C26H23N3O/c30-26(19-9-10-24-18(17-19)11-12-27-24)29-15-13-28(14-16-29)25-22-7-3-1-5-20(22)21-6-2-4-8-23(21)25/h1-12,17,25,27H,13-16H2
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n/an/a 200n/an/an/an/an/an/a



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)
BDBM15712
PNG
(N-((Anthracen-9-yl)methyl)-1-cyclooctyl-N-methyl-5...)
Show SMILES CN(Cc1c2ccccc2cc2ccccc12)C(=O)C1CN(C2CCCCCCC2)C(=O)C1
Show InChI InChI=1S/C29H34N2O2/c1-30(20-27-25-15-9-7-11-21(25)17-22-12-8-10-16-26(22)27)29(33)23-18-28(32)31(19-23)24-13-5-3-2-4-6-14-24/h7-12,15-17,23-24H,2-6,13-14,18-20H2,1H3
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n/an/a 320n/an/an/an/an/an/a



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)
BDBM15711
PNG
(1-Cycloheptyl-N-(3,5-diphenyl-4-hydroxyl)phenyl-5-...)
Show SMILES Oc1c(cc(NC(=O)C2CN(C3CCCCCC3)C(=O)C2)cc1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C30H32N2O3/c33-28-17-23(20-32(28)25-15-9-1-2-10-16-25)30(35)31-24-18-26(21-11-5-3-6-12-21)29(34)27(19-24)22-13-7-4-8-14-22/h3-8,11-14,18-19,23,25,34H,1-2,9-10,15-17,20H2,(H,31,35)
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n/an/a 360n/an/an/an/an/an/a



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)
BDBM15677
PNG
(1-cyclohexyl-N-(3,5-dichlorophenyl)-5-oxopyrrolidi...)
Show SMILES Clc1cc(Cl)cc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)c1
Show InChI InChI=1S/C17H20Cl2N2O2/c18-12-7-13(19)9-14(8-12)20-17(23)11-6-16(22)21(10-11)15-4-2-1-3-5-15/h7-9,11,15H,1-6,10H2,(H,20,23)
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n/an/a 390n/an/an/an/an/an/a



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)
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM15685
PNG
(1-Cyclohexyl-N-(3-phenylphenyl)-5-oxopyrrolidine-3...)
Show SMILES O=C(Nc1cccc(c1)-c1ccccc1)C1CN(C2CCCCC2)C(=O)C1
Show InChI InChI=1S/C23H26N2O2/c26-22-15-19(16-25(22)21-12-5-2-6-13-21)23(27)24-20-11-7-10-18(14-20)17-8-3-1-4-9-17/h1,3-4,7-11,14,19,21H,2,5-6,12-13,15-16H2,(H,24,27)
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n/an/a 390n/an/an/an/an/an/a



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)
BDBM25794
PNG
(1-(9H-fluoren-9-yl)-4-[(4-methylphenyl)carbonyl]pi...)
Show SMILES Cc1ccc(cc1)C(=O)N1CCN(CC1)C1c2ccccc2-c2ccccc12
Show InChI InChI=1S/C25H24N2O/c1-18-10-12-19(13-11-18)25(28)27-16-14-26(15-17-27)24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)24/h2-13,24H,14-17H2,1H3
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n/an/a 400n/an/an/an/an/an/a



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)
BDBM15686
PNG
(N-(3-benzylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3...)
Show SMILES O=C(Nc1cccc(Cc2ccccc2)c1)C1CN(C2CCCCC2)C(=O)C1
Show InChI InChI=1S/C24H28N2O2/c27-23-16-20(17-26(23)22-12-5-2-6-13-22)24(28)25-21-11-7-10-19(15-21)14-18-8-3-1-4-9-18/h1,3-4,7-11,15,20,22H,2,5-6,12-14,16-17H2,(H,25,28)
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n/an/a 410n/an/an/an/an/an/a



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)
BDBM15708
PNG
(N-((Anthracen-9-yl)methyl)-1-(bicyclo[2.2.1]heptan...)
Show SMILES CN(Cc1c2ccccc2cc2ccccc12)C(=O)C1CN(C2CC3CCC2C3)C(=O)C1
Show InChI InChI=1S/C28H30N2O2/c1-29(17-25-23-8-4-2-6-19(23)14-20-7-3-5-9-24(20)25)28(32)22-15-27(31)30(16-22)26-13-18-10-11-21(26)12-18/h2-9,14,18,21-22,26H,10-13,15-17H2,1H3
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n/an/a 460n/an/an/an/an/an/a



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)
BDBM15710
PNG
(N-((Anthracen-9-yl)methyl)-1-cycloheptyl-N-methyl-...)
Show SMILES CN(Cc1c2ccccc2cc2ccccc12)C(=O)C1CN(C2CCCCCC2)C(=O)C1
Show InChI InChI=1S/C28H32N2O2/c1-29(28(32)22-17-27(31)30(18-22)23-12-4-2-3-5-13-23)19-26-24-14-8-6-10-20(24)16-21-11-7-9-15-25(21)26/h6-11,14-16,22-23H,2-5,12-13,17-19H2,1H3
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n/an/a 620n/an/an/an/an/an/a



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)
BDBM15687
PNG
(N-((Anthracen-9-yl)methyl)-1-cyclohexyl-N-methyl-5...)
Show SMILES CN(Cc1c2ccccc2cc2ccccc12)C(=O)C1CN(C2CCCCC2)C(=O)C1
Show InChI InChI=1S/C27H30N2O2/c1-28(27(31)21-16-26(30)29(17-21)22-11-3-2-4-12-22)18-25-23-13-7-5-9-19(23)15-20-10-6-8-14-24(20)25/h5-10,13-15,21-22H,2-4,11-12,16-18H2,1H3
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n/an/a 750n/an/an/an/an/an/a



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)
BDBM15707
PNG
(1-(Bicyclo[2.2.1]heptan-2-yl)-5-oxo-N-(3-phenylphe...)
Show SMILES O=C(Nc1cccc(c1)-c1ccccc1)C1CN(C2CC3CCC2C3)C(=O)C1
Show InChI InChI=1S/C24H26N2O2/c27-23-14-20(15-26(23)22-12-16-9-10-19(22)11-16)24(28)25-21-8-4-7-18(13-21)17-5-2-1-3-6-17/h1-8,13,16,19-20,22H,9-12,14-15H2,(H,25,28)
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n/an/a 845n/an/an/an/an/an/a



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)
BDBM15678
PNG
(N-(3-Bromo-5-(trifluoromethyl)phenyl)-1-cyclohexyl...)
Show SMILES FC(F)(F)c1cc(Br)cc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)c1
Show InChI InChI=1S/C18H20BrF3N2O2/c19-13-7-12(18(20,21)22)8-14(9-13)23-17(26)11-6-16(25)24(10-11)15-4-2-1-3-5-15/h7-9,11,15H,1-6,10H2,(H,23,26)
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n/an/a 850n/an/an/an/an/an/a



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)
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM15669
PNG
(N-(5-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrr...)
Show SMILES Cc1ccc(Cl)cc1NC(=O)C1CN(C2CCCCC2)C(=O)C1
Show InChI InChI=1S/C18H23ClN2O2/c1-12-7-8-14(19)10-16(12)20-18(23)13-9-17(22)21(11-13)15-5-3-2-4-6-15/h7-8,10,13,15H,2-6,9,11H2,1H3,(H,20,23)
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n/an/a 970n/an/an/an/an/an/a



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)
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)
BDBM25797
PNG
(5-({4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}ca...)
Show SMILES Fc1ccc(cc1)C(N1CCN(CC1)C(=O)c1ccc2[nH]ccc2c1)c1ccc(F)cc1
Show InChI InChI=1S/C26H23F2N3O/c27-22-6-1-18(2-7-22)25(19-3-8-23(28)9-4-19)30-13-15-31(16-14-30)26(32)21-5-10-24-20(17-21)11-12-29-24/h1-12,17,25,29H,13-16H2
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n/an/a 1.04E+3n/an/an/an/an/an/a



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)
BDBM15713
PNG
(1-Cyclooctyl-N-(3,5-diphenyl-4-hydroxyl)phenyl-5-o...)
Show SMILES Oc1c(cc(NC(=O)C2CN(C3CCCCCCC3)C(=O)C2)cc1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C31H34N2O3/c34-29-18-24(21-33(29)26-16-10-2-1-3-11-17-26)31(36)32-25-19-27(22-12-6-4-7-13-22)30(35)28(20-25)23-14-8-5-9-15-23/h4-9,12-15,19-20,24,26,35H,1-3,10-11,16-18,21H2,(H,32,36)
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n/an/a 1.29E+3n/an/an/an/an/an/a



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)
BDBM15679
PNG
(1-Cyclohexyl-N-(3-(trifluoromethyl)-5-methoxypheny...)
Show SMILES COc1cc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C19H23F3N2O3/c1-27-16-9-13(19(20,21)22)8-14(10-16)23-18(26)12-7-17(25)24(11-12)15-5-3-2-4-6-15/h8-10,12,15H,2-7,11H2,1H3,(H,23,26)
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n/an/a 1.30E+3n/an/an/an/an/an/a



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)
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)
BDBM15688
PNG
(1-Cyclohexyl-N-(9H-fluoren-1-yl)-5-oxopyrrolidine-...)
Show SMILES O=C(Nc1cccc-2c1Cc1ccccc-21)C1CN(C2CCCCC2)C(=O)C1
Show InChI InChI=1S/C24H26N2O2/c27-23-14-17(15-26(23)18-8-2-1-3-9-18)24(28)25-22-12-6-11-20-19-10-5-4-7-16(19)13-21(20)22/h4-7,10-12,17-18H,1-3,8-9,13-15H2,(H,25,28)
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n/an/a 1.39E+3n/an/an/an/an/an/a



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)
BDBM15676
PNG
(1-Cyclohexyl-N-(3,5-difluorophenyl)-5-oxopyrrolidi...)
Show SMILES Fc1cc(F)cc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)c1
Show InChI InChI=1S/C17H20F2N2O2/c18-12-7-13(19)9-14(8-12)20-17(23)11-6-16(22)21(10-11)15-4-2-1-3-5-15/h7-9,11,15H,1-6,10H2,(H,20,23)
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n/an/a 1.49E+3n/an/an/an/an/an/a



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)
BDBM15681
PNG
(N-(5-chloro-2-methoxyphenyl)-1-cyclohexyl-5-oxopyr...)
Show SMILES COc1ccc(Cl)cc1NC(=O)C1CN(C2CCCCC2)C(=O)C1
Show InChI InChI=1S/C18H23ClN2O3/c1-24-16-8-7-13(19)10-15(16)20-18(23)12-9-17(22)21(11-12)14-5-3-2-4-6-14/h7-8,10,12,14H,2-6,9,11H2,1H3,(H,20,23)
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n/an/a 1.60E+3n/an/an/an/an/an/a



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)
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)
BDBM25798
PNG
(1-[bis(4-fluorophenyl)methyl]-4-[(4-methylphenyl)c...)
Show SMILES Cc1ccc(cc1)C(=O)N1CCN(CC1)C(c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C25H24F2N2O/c1-18-2-4-21(5-3-18)25(30)29-16-14-28(15-17-29)24(19-6-10-22(26)11-7-19)20-8-12-23(27)13-9-20/h2-13,24H,14-17H2,1H3
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n/an/a 1.89E+3n/an/an/an/an/an/a



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)
BDBM25799
PNG
(1-benzoyl-4-[bis(4-fluorophenyl)methyl]piperazine ...)
Show SMILES Fc1ccc(cc1)C(N1CCN(CC1)C(=O)c1ccccc1)c1ccc(F)cc1
Show InChI InChI=1S/C24H22F2N2O/c25-21-10-6-18(7-11-21)23(19-8-12-22(26)13-9-19)27-14-16-28(17-15-27)24(29)20-4-2-1-3-5-20/h1-13,23H,14-17H2
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n/an/a 2.04E+3n/an/an/an/an/an/a



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)
BDBM15691
PNG
(1-Cyclohexyl-N-(9-ethyl-9H-carbazol-3-yl)-5-oxopyr...)
Show SMILES CCn1c2ccccc2c2cc(NC(=O)C3CN(C4CCCCC4)C(=O)C3)ccc12
Show InChI InChI=1S/C25H29N3O2/c1-2-27-22-11-7-6-10-20(22)21-15-18(12-13-23(21)27)26-25(30)17-14-24(29)28(16-17)19-8-4-3-5-9-19/h6-7,10-13,15,17,19H,2-5,8-9,14,16H2,1H3,(H,26,30)
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n/an/a 2.57E+3n/an/an/an/an/an/a



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)
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)
BDBM15673
PNG
(1-cyclohexyl-N-(3,5-dimethylphenyl)-5-oxopyrrolidi...)
Show SMILES Cc1cc(C)cc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)c1
Show InChI InChI=1S/C19H26N2O2/c1-13-8-14(2)10-16(9-13)20-19(23)15-11-18(22)21(12-15)17-6-4-3-5-7-17/h8-10,15,17H,3-7,11-12H2,1-2H3,(H,20,23)
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n/an/a 3.14E+3n/an/an/an/an/an/a



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)
BDBM15689
PNG
(N-(3-(Benzyloxy)phenyl)-1-cyclohexyl-5-oxopyrrolid...)
Show SMILES O=C(Nc1cccc(OCc2ccccc2)c1)C1CN(C2CCCCC2)C(=O)C1
Show InChI InChI=1S/C24H28N2O3/c27-23-14-19(16-26(23)21-11-5-2-6-12-21)24(28)25-20-10-7-13-22(15-20)29-17-18-8-3-1-4-9-18/h1,3-4,7-10,13,15,19,21H,2,5-6,11-12,14,16-17H2,(H,25,28)
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n/an/a 3.39E+3n/an/an/an/an/an/a



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)
BDBM15680
PNG
(N-(3,5-Bis(trifluoromethyl)phenyl)-1-cyclohexyl-5-...)
Show SMILES FC(F)(F)c1cc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C19H20F6N2O2/c20-18(21,22)12-7-13(19(23,24)25)9-14(8-12)26-17(29)11-6-16(28)27(10-11)15-4-2-1-3-5-15/h7-9,11,15H,1-6,10H2,(H,26,29)
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n/an/a 3.67E+3n/an/an/an/an/an/a



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)
BDBM15695
PNG
(N-(3-chlorophenyl)-5-oxo-1-phenylpyrrolidine-3-car...)
Show SMILES Clc1cccc(NC(=O)C2CN(C(=O)C2)c2ccccc2)c1
Show InChI InChI=1S/C17H15ClN2O2/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/h1-8,10,12H,9,11H2,(H,19,22)
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n/an/a 3.94E+3n/an/an/an/an/an/a



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)
BDBM15690
PNG
(1-Cyclohexyl-4-(1-(phenyl(4-chlorophenyl)methyl)pi...)
Show SMILES Clc1ccc(cc1)C(N1CCN(CC1)C(=O)C1CN(C2CCCCC2)C(=O)C1)c1ccccc1
Show InChI InChI=1S/C28H34ClN3O2/c29-24-13-11-22(12-14-24)27(21-7-3-1-4-8-21)30-15-17-31(18-16-30)28(34)23-19-26(33)32(20-23)25-9-5-2-6-10-25/h1,3-4,7-8,11-14,23,25,27H,2,5-6,9-10,15-20H2
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n/an/a 4.47E+3n/an/an/an/an/an/a



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)
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)
BDBM15692
PNG
(1-Cyclohexyl-4-(1-(phenyl(p-tolyl)methyl)piperazin...)
Show SMILES Cc1ccc(cc1)C(N1CCN(CC1)C(=O)C1CN(C2CCCCC2)C(=O)C1)c1ccccc1
Show InChI InChI=1S/C29H37N3O2/c1-22-12-14-24(15-13-22)28(23-8-4-2-5-9-23)30-16-18-31(19-17-30)29(34)25-20-27(33)32(21-25)26-10-6-3-7-11-26/h2,4-5,8-9,12-15,25-26,28H,3,6-7,10-11,16-21H2,1H3
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n/an/a 5.18E+3n/an/an/an/an/an/a



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)
BDBM15694
PNG
(4-(1-(Bis(4-fluorophenyl)methyl)piperazine-4-carbo...)
Show SMILES Fc1ccc(cc1)C(N1CCN(CC1)C(=O)C1CN(C2CCCCC2)C(=O)C1)c1ccc(F)cc1
Show InChI InChI=1S/C28H33F2N3O2/c29-23-10-6-20(7-11-23)27(21-8-12-24(30)13-9-21)31-14-16-32(17-15-31)28(35)22-18-26(34)33(19-22)25-4-2-1-3-5-25/h6-13,22,25,27H,1-5,14-19H2
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n/an/a 5.51E+3n/an/an/an/an/an/a



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)
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)
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)
BDBM15693
PNG
(1-Cyclohexyl-4-(1-((4-fluorophenyl)(phenyl)methyl)...)
Show SMILES Fc1ccc(cc1)C(N1CCN(CC1)C(=O)C1CN(C2CCCCC2)C(=O)C1)c1ccccc1
Show InChI InChI=1S/C28H34FN3O2/c29-24-13-11-22(12-14-24)27(21-7-3-1-4-8-21)30-15-17-31(18-16-30)28(34)23-19-26(33)32(20-23)25-9-5-2-6-10-25/h1,3-4,7-8,11-14,23,25,27H,2,5-6,9-10,15-20H2
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n/an/a 6.41E+3n/an/an/an/an/an/a



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)
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)
BDBM25793
PNG
(4-benzyl-1-[(3-methylphenyl)carbonyl]piperidine | ...)
Show SMILES Cc1cccc(c1)C(=O)N1CCC(Cc2ccccc2)CC1
Show InChI InChI=1S/C20H23NO/c1-16-6-5-9-19(14-16)20(22)21-12-10-18(11-13-21)15-17-7-3-2-4-8-17/h2-9,14,18H,10-13,15H2,1H3
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n/an/a 7.39E+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)
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)
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)
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)
BDBM15672
PNG
(1-cyclohexyl-N-(2,5-dimethylphenyl)-5-oxopyrrolidi...)
Show SMILES Cc1ccc(C)c(NC(=O)C2CN(C3CCCCC3)C(=O)C2)c1
Show InChI InChI=1S/C19H26N2O2/c1-13-8-9-14(2)17(10-13)20-19(23)15-11-18(22)21(12-15)16-6-4-3-5-7-16/h8-10,15-16H,3-7,11-12H2,1-2H3,(H,20,23)
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n/an/a 1.01E+4n/an/an/an/an/an/a



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)
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)
BDBM15647
PNG
(1-cyclohexyl-5-oxo-N-phenylpyrrolidine-3-carboxami...)
Show SMILES O=C(Nc1ccccc1)C1CN(C2CCCCC2)C(=O)C1
Show InChI InChI=1S/C17H22N2O2/c20-16-11-13(12-19(16)15-9-5-2-6-10-15)17(21)18-14-7-3-1-4-8-14/h1,3-4,7-8,13,15H,2,5-6,9-12H2,(H,18,21)
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n/an/a 1.07E+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 (crystal)
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