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Compile Data Set for Download or QSAR

Found 3 hits with Last Name = 'khadtare' and Initial = 'p'   
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-[acyl-carrier-protein] reductase [NADH]


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
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
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KEGG

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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


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


Article DOI: 10.1021/ml5001933
BindingDB Entry DOI: 10.7270/Q2H41T1D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50026743
PNG
(CHEMBL3335464)
Show SMILES COCCN(C1CCN(Cc2c([nH]c3c(C)cccc23)-c2ccccc2)C1)S(C)(=O)=O
Show InChI InChI=1S/C24H31N3O3S/c1-18-8-7-11-21-22(24(25-23(18)21)19-9-5-4-6-10-19)17-26-13-12-20(16-26)27(14-15-30-2)31(3,28)29/h4-11,20,25H,12-17H2,1-3H3
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Article
PubMed
n/an/a>1.00E+5n/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)


Article DOI: 10.1021/ml5001933
BindingDB Entry DOI: 10.7270/Q2H41T1D
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50026744
PNG
(CHEMBL3335466)
Show SMILES O=S(=O)(NC1CCN(Cc2ccncc2)CC1)c1ccc(cc1)-n1cccn1
Show InChI InChI=1S/C20H23N5O2S/c26-28(27,20-4-2-19(3-5-20)25-13-1-10-22-25)23-18-8-14-24(15-9-18)16-17-6-11-21-12-7-17/h1-7,10-13,18,23H,8-9,14-16H2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

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


Article DOI: 10.1021/ml5001933
BindingDB Entry DOI: 10.7270/Q2H41T1D
More data for this
Ligand-Target Pair