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10 molecules are shown

Wt: 286.3
BDBM15647
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Wt: 365.2
BDBM15650
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Wt: 365.2
BDBM15651
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Wt: 365.2
BDBM15652
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Wt: 320.8
BDBM15653
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Wt: 320.8
BDBM15654
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Wt: 412.2
BDBM15656
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Wt: 343.4
BDBM15660
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Wt: 379.2
BDBM15670
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Wt: 433.2
BDBM15678

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 15647,15650,15651,15652,15653,15654,15656,15660,15670,15678   
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)
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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Article
PubMed
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)
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM15650
PNG
(N-(2-bromophenyl)-1-cyclohexyl-5-oxopyrrolidine-3-...)
Show SMILES Brc1ccccc1NC(=O)C1CN(C2CCCCC2)C(=O)C1
Show InChI InChI=1S/C17H21BrN2O2/c18-14-8-4-5-9-15(14)19-17(22)12-10-16(21)20(11-12)13-6-2-1-3-7-13/h4-5,8-9,12-13H,1-3,6-7,10-11H2,(H,19,22)
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UniChem

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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)
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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Article
PubMed
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)
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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Article
PubMed
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)
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)
PDB
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KEGG

UniProtKB/SwissProt

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UniChem

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Article
PubMed
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)
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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KEGG

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B.MOAD
DrugBank
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PC cid
PC sid
UniChem

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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)
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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UniChem

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Article
PubMed
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)
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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Article
PubMed
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)
BDBM15670
PNG
(N-(4-bromo-3-methylphenyl)-1-cyclohexyl-5-oxopyrro...)
Show SMILES Cc1cc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)ccc1Br
Show InChI InChI=1S/C18H23BrN2O2/c1-12-9-14(7-8-16(12)19)20-18(23)13-10-17(22)21(11-13)15-5-3-2-4-6-15/h7-9,13,15H,2-6,10-11H2,1H3,(H,20,23)
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 3.74E+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)
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)
PDB
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KEGG

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PC cid
PC sid
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)