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PDB code 4BQP

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 8 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
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Enoyl-ACP Reductase (InhA)

  (269/269 = 100%)
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50442997
PNG
(CHEMBL3088172)
Show SMILES Cc1csc(n1)[C@](C)(O)c1nnc(Nc2ccn(Cc3c(F)cccc3F)n2)s1
Show InChI InChI=1S/C18H16F2N6OS2/c1-10-9-28-15(21-10)18(2,27)16-23-24-17(29-16)22-14-6-7-26(25-14)8-11-12(19)4-3-5-13(11)20/h3-7,9,27H,8H2,1-2H3,(H,22,24,25)/t18-/m0/s1
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UniProtKB/SwissProt

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PubMed
n/an/a 3n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis full length inhA expressed in Escherichia coli BL21 preincubated for 15 mins by fluorescence based assay in ...


J Med Chem 56: 8533-42 (2013)


Article DOI: 10.1021/jm4012033
BindingDB Entry DOI: 10.7270/Q2SB4769
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-[acyl-carrier-protein] reductase [NADH]

  (269/269 = 100%)
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50443004
PNG
(CHEMBL3088173)
Show SMILES Cc1csc(n1)C(C)(O)c1nnc(Nc2ccn(Cc3c(F)cccc3F)n2)s1
Show InChI InChI=1S/C18H16F2N6OS2/c1-10-9-28-15(21-10)18(2,27)16-23-24-17(29-16)22-14-6-7-26(25-14)8-11-12(19)4-3-5-13(11)20/h3-7,9,27H,8H2,1-2H3,(H,22,24,25)
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PubMed
n/an/a 3n/an/an/an/an/an/a



CNRS

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis InhA using dodecenoyl-CoA as substrate in presence of NADH by fluorimetric analysis


Eur J Med Chem 146: 318-343 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (InhA)

  (269/269 = 100%)
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50443004
PNG
(CHEMBL3088173)
Show SMILES Cc1csc(n1)C(C)(O)c1nnc(Nc2ccn(Cc3c(F)cccc3F)n2)s1
Show InChI InChI=1S/C18H16F2N6OS2/c1-10-9-28-15(21-10)18(2,27)16-23-24-17(29-16)22-14-6-7-26(25-14)8-11-12(19)4-3-5-13(11)20/h3-7,9,27H,8H2,1-2H3,(H,22,24,25)
PDB
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KEGG

UniProtKB/SwissProt

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Article
PubMed
n/an/a 4n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis full length inhA expressed in Escherichia coli BL21 preincubated for 15 mins by fluorescence based assay in ...


J Med Chem 56: 8533-42 (2013)


Article DOI: 10.1021/jm4012033
BindingDB Entry DOI: 10.7270/Q2SB4769
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-[acyl-carrier-protein] reductase [NADH]

  (269/269 = 100%)
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50443004
PNG
(CHEMBL3088173)
Show SMILES Cc1csc(n1)C(C)(O)c1nnc(Nc2ccn(Cc3c(F)cccc3F)n2)s1
Show InChI InChI=1S/C18H16F2N6OS2/c1-10-9-28-15(21-10)18(2,27)16-23-24-17(29-16)22-14-6-7-26(25-14)8-11-12(19)4-3-5-13(11)20/h3-7,9,27H,8H2,1-2H3,(H,22,24,25)
PDB
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KEGG

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n/an/an/a 9.30E+3n/an/an/an/an/a



CNRS

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis InhA in presence of NAD+


Eur J Med Chem 146: 318-343 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (InhA)

  (269/269 = 100%)
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50442997
PNG
(CHEMBL3088172)
Show SMILES Cc1csc(n1)[C@](C)(O)c1nnc(Nc2ccn(Cc3c(F)cccc3F)n2)s1
Show InChI InChI=1S/C18H16F2N6OS2/c1-10-9-28-15(21-10)18(2,27)16-23-24-17(29-16)22-14-6-7-26(25-14)8-11-12(19)4-3-5-13(11)20/h3-7,9,27H,8H2,1-2H3,(H,22,24,25)/t18-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/an/a 12n/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis NADH-bound form of full length inhA (1 to 255) by SPR assay


J Med Chem 56: 8533-42 (2013)


Article DOI: 10.1021/jm4012033
BindingDB Entry DOI: 10.7270/Q2SB4769
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-[acyl-carrier-protein] reductase [NADH]

  (269/269 = 100%)
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50443004
PNG
(CHEMBL3088173)
Show SMILES Cc1csc(n1)C(C)(O)c1nnc(Nc2ccn(Cc3c(F)cccc3F)n2)s1
Show InChI InChI=1S/C18H16F2N6OS2/c1-10-9-28-15(21-10)18(2,27)16-23-24-17(29-16)22-14-6-7-26(25-14)8-11-12(19)4-3-5-13(11)20/h3-7,9,27H,8H2,1-2H3,(H,22,24,25)
PDB
MMDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/an/a 12n/an/an/an/an/a



CNRS

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis InhA in presence of NADH


Eur J Med Chem 146: 318-343 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (InhA)

  (269/269 = 100%)
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50442997
PNG
(CHEMBL3088172)
Show SMILES Cc1csc(n1)[C@](C)(O)c1nnc(Nc2ccn(Cc3c(F)cccc3F)n2)s1
Show InChI InChI=1S/C18H16F2N6OS2/c1-10-9-28-15(21-10)18(2,27)16-23-24-17(29-16)22-14-6-7-26(25-14)8-11-12(19)4-3-5-13(11)20/h3-7,9,27H,8H2,1-2H3,(H,22,24,25)/t18-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/an/a 9.30E+3n/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis NAD+-bound form of full length inhA (1 to 255) by isothermal titration calorimetry assay


J Med Chem 56: 8533-42 (2013)


Article DOI: 10.1021/jm4012033
BindingDB Entry DOI: 10.7270/Q2SB4769
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (InhA)

  (269/269 = 100%)
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50442997
PNG
(CHEMBL3088172)
Show SMILES Cc1csc(n1)[C@](C)(O)c1nnc(Nc2ccn(Cc3c(F)cccc3F)n2)s1
Show InChI InChI=1S/C18H16F2N6OS2/c1-10-9-28-15(21-10)18(2,27)16-23-24-17(29-16)22-14-6-7-26(25-14)8-11-12(19)4-3-5-13(11)20/h3-7,9,27H,8H2,1-2H3,(H,22,24,25)/t18-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/an/a 14n/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis NADH-bound form full length inhA (1 to 255) by isothermal titration calorimetry assay


J Med Chem 56: 8533-42 (2013)


Article DOI: 10.1021/jm4012033
BindingDB Entry DOI: 10.7270/Q2SB4769
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