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13 molecules are shown

Wt: 320.8
BDBM15653
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Wt: 320.8
BDBM15654
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Wt: 355.2
BDBM15668
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Wt: 334.8
BDBM15669
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Wt: 314.4
BDBM15671
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Wt: 334.8
BDBM15674
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Wt: 355.2
BDBM15677
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Wt: 338.8
BDBM15682
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Wt: 314.7
BDBM15695
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Wt: 328.7
BDBM15698
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Wt: 407.6
BDBM15700
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Wt: 342.8
BDBM15701
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Wt: 386.8
BDBM15702
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 13 hits for monomerid = 15653,15654,15668,15669,15671,15674,15677,15682,15695,15698,15700,15701,15702   
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)
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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MMDB

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UniProtKB/SwissProt

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UniChem

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Article
PubMed
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)
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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Article
PubMed
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)
BDBM15668
PNG
(1-cyclohexyl-N-(2,5-dichlorophenyl)-5-oxopyrrolidi...)
Show SMILES Clc1ccc(Cl)c(NC(=O)C2CN(C3CCCCC3)C(=O)C2)c1
Show InChI InChI=1S/C17H20Cl2N2O2/c18-12-6-7-14(19)15(9-12)20-17(23)11-8-16(22)21(10-11)13-4-2-1-3-5-13/h6-7,9,11,13H,1-5,8,10H2,(H,20,23)
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PubMed
n/an/a 5.65E+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)
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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PubMed
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)
BDBM15671
PNG
(1-cyclohexyl-N-(2,6-dimethylphenyl)-5-oxopyrrolidi...)
Show SMILES Cc1cccc(C)c1NC(=O)C1CN(C2CCCCC2)C(=O)C1
Show InChI InChI=1S/C19H26N2O2/c1-13-7-6-8-14(2)18(13)20-19(23)15-11-17(22)21(12-15)16-9-4-3-5-10-16/h6-8,15-16H,3-5,9-12H2,1-2H3,(H,20,23)
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PubMed
n/an/a>1.00E+5n/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)
BDBM15674
PNG
(N-(3-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrr...)
Show SMILES Cc1c(Cl)cccc1NC(=O)C1CN(C2CCCCC2)C(=O)C1
Show InChI InChI=1S/C18H23ClN2O2/c1-12-15(19)8-5-9-16(12)20-18(23)13-10-17(22)21(11-13)14-6-3-2-4-7-14/h5,8-9,13-14H,2-4,6-7,10-11H2,1H3,(H,20,23)
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Article
PubMed
n/an/a 2.31E+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 (crystal)
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM15702
PNG
(N-(3-chloro-2-methylphenyl)-5-oxo-1-[4-(propan-2-y...)
Show SMILES CC(C)Oc1ccc(cc1)N1CC(CC1=O)C(=O)Nc1cccc(Cl)c1C
Show InChI InChI=1S/C21H23ClN2O3/c1-13(2)27-17-9-7-16(8-10-17)24-12-15(11-20(24)25)21(26)23-19-6-4-5-18(22)14(19)3/h4-10,13,15H,11-12H2,1-3H3,(H,23,26)
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PubMed
n/an/a>1.00E+5n/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)
BDBM15682
PNG
(N-(3-chloro-4-fluorophenyl)-1-cyclohexyl-5-oxopyrr...)
Show SMILES Fc1ccc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)cc1Cl
Show InChI InChI=1S/C17H20ClFN2O2/c18-14-9-12(6-7-15(14)19)20-17(23)11-8-16(22)21(10-11)13-4-2-1-3-5-13/h6-7,9,11,13H,1-5,8,10H2,(H,20,23)
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PubMed
n/an/a 1.48E+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)
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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PubMed
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)
BDBM15698
PNG
(N-(3-chloro-2-methylphenyl)-5-oxo-1-phenylpyrrolid...)
Show SMILES Cc1c(Cl)cccc1NC(=O)C1CN(C(=O)C1)c1ccccc1
Show InChI InChI=1S/C18H17ClN2O2/c1-12-15(19)8-5-9-16(12)20-18(23)13-10-17(22)21(11-13)14-6-3-2-4-7-14/h2-9,13H,10-11H2,1H3,(H,20,23)
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UniChem

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PubMed
n/an/a>1.00E+5n/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)
BDBM15700
PNG
(1-(4-bromophenyl)-N-(3-chloro-2-methylphenyl)-5-ox...)
Show SMILES Cc1c(Cl)cccc1NC(=O)C1CN(C(=O)C1)c1ccc(Br)cc1
Show InChI InChI=1S/C18H16BrClN2O2/c1-11-15(20)3-2-4-16(11)21-18(24)12-9-17(23)22(10-12)14-7-5-13(19)6-8-14/h2-8,12H,9-10H2,1H3,(H,21,24)
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PubMed
n/an/a>1.00E+5n/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)
BDBM15701
PNG
(N-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)-5-o...)
Show SMILES Cc1ccc(cc1)N1CC(CC1=O)C(=O)Nc1cccc(Cl)c1C
Show InChI InChI=1S/C19H19ClN2O2/c1-12-6-8-15(9-7-12)22-11-14(10-18(22)23)19(24)21-17-5-3-4-16(20)13(17)2/h3-9,14H,10-11H2,1-2H3,(H,21,24)
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PC cid
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UniChem

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PubMed
n/an/a>1.00E+5n/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)
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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PDB
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Article
PubMed
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)