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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
(Institution)
LigandTarget
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

SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
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CHEMBL
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KEGG
MMDB
PC cid
PC sid
PDB
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PDB
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


Citation and Details
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

SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

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DrugBank
PDB
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...


Citation and Details
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

SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


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AffyNet 
DrugBank
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


Citation and Details
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

SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

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AffyNet 
DrugBank
PDB
Article
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


Citation and Details
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

SMPDB pathway
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
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...


Citation and Details
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

SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
DrugBank
PDB
Article
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