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PDB code 2B35

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 6 hits Enzyme Inhibition Constant Data   
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)

  (269/269 = 100%)
(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
PDB
MMDB

KEGG

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Article
PubMed
200n/an/an/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37RV InhA


Bioorg Med Chem Lett 18: 3029-33 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (InhA)

  (269/269 = 100%)
(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
PDB
MMDB

KEGG

UniProtKB/SwissProt

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CHEMBL
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Article
PubMed
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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (InhA)

  (269/269 = 100%)
(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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
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CHEMBL
DrugBank
KEGG
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PC cid
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PDB
Article
PubMed
n/an/a 200n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of wild type Mycobacterium tuberculosis inhA


J Med Chem 56: 8533-42 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (InhA)

  (269/269 = 100%)
(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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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CHEMBL
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PubMed
n/an/a 630n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis InhA using dodecyl coA as substrate by LC-MS/MS analysis


ACS Med Chem Lett 5: 1005-9 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (InhA)

  (269/269 = 100%)
(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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
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CHEMBL
DrugBank
KEGG
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PC cid
PC sid
PDB
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DrugBank
PDB
Article
PubMed
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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (InhA)

  (269/269 = 100%)
(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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


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DrugBank
PDB
PubMed
n/an/a 3.00E+3n/an/an/an/an/an/a



Institute of Molecular and Cell Biology

Curated by ChEMBL


Assay Description
inhibition of Mycobacterium tuberculosis InhA after 20 mins by fluorometric assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output