Affinity Data by PDB ID

PDB code 2X22

Identical Ligands in BindingDB

Found 7 hits Enzyme Inhibition Constant Data
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Enoyl-[acyl-carrier-protein] reductase [NADH] (269/269 = 100%)^† (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50443007 (CHEMBL1236225 \| PT70) Show SMILES CCCCCCc1ccc(Oc2ccccc2C)c(O)c1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.0220	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CNRS Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis InhA using trans-2-dodecenoyl-CoA as substrate				Eur J Med Chem 146: 318-343 (2018) Article DOI: 10.1016/j.ejmech.2018.01.047 BindingDB Entry DOI: 10.7270/Q2GF0X12
CNRS Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Enoyl-[acyl-carrier-protein] reductase [NADH] (269/269 = 100%)^† (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50443007 (CHEMBL1236225 \| PT70) Show SMILES CCCCCCc1ccc(Oc2ccccc2C)c(O)c1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	114	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CNRS Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis InhA I215A mutant expressed in Escherichia coli BL21(DE3) pLysS cells assessed as enzyme-inhibitor complex b...				Eur J Med Chem 146: 318-343 (2018) Article DOI: 10.1016/j.ejmech.2018.01.047 BindingDB Entry DOI: 10.7270/Q2GF0X12
CNRS Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Enoyl-[acyl-carrier-protein] reductase [NADH] (269/269 = 100%)^† (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50443007 (CHEMBL1236225 \| PT70) Show SMILES CCCCCCc1ccc(Oc2ccccc2C)c(O)c1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	427	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CNRS Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis InhA V203A mutant expressed in Escherichia coli BL21(DE3) pLysS cells using C8-CoA as substrate by UV-vis sp...				Eur J Med Chem 146: 318-343 (2018) Article DOI: 10.1016/j.ejmech.2018.01.047 BindingDB Entry DOI: 10.7270/Q2GF0X12
CNRS Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Enoyl-[acyl-carrier-protein] reductase [NADH] (269/269 = 100%)^† (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50443007 (CHEMBL1236225 \| PT70) Show SMILES CCCCCCc1ccc(Oc2ccccc2C)c(O)c1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	913	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CNRS Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis InhA V203A mutant expressed in Escherichia coli BL21(DE3) pLysS cells assessed as enzyme-inhibitor complex b...				Eur J Med Chem 146: 318-343 (2018) Article DOI: 10.1016/j.ejmech.2018.01.047 BindingDB Entry DOI: 10.7270/Q2GF0X12
CNRS Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Enoyl-[acyl-carrier-protein] reductase [NADH] (269/269 = 100%)^† (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50443007 (CHEMBL1236225 \| PT70) Show SMILES CCCCCCc1ccc(Oc2ccccc2C)c(O)c1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca India Pvt. Ltd. Curated by ChEMBL					Assay Description Inhibition of wild type Mycobacterium tuberculosis inhA				J Med Chem 56: 8533-42 (2013) Article DOI: 10.1021/jm4012033 BindingDB Entry DOI: 10.7270/Q2SB4769
AstraZeneca India Pvt. Ltd. Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Enoyl-[acyl-carrier-protein] reductase [NADH] (269/269 = 100%)^† (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50443007 (CHEMBL1236225 \| PT70) Show SMILES CCCCCCc1ccc(Oc2ccccc2C)c(O)c1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	50.7	n/a	n/a	n/a	n/a	n/a	n/a
CNRS Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis InhA using trans-2-dodecenoyl-CoA as substrate				Eur J Med Chem 146: 318-343 (2018) Article DOI: 10.1016/j.ejmech.2018.01.047 BindingDB Entry DOI: 10.7270/Q2GF0X12
CNRS Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Enoyl-[acyl-carrier-protein] reductase [NADH] (269/269 = 100%)^† (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50443007 (CHEMBL1236225 \| PT70) Show SMILES CCCCCCc1ccc(Oc2ccccc2C)c(O)c1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	51	n/a	n/a	n/a	n/a	n/a	n/a
CNRS Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis InhA using trans-2-dodecenoyl-CoA as substrate				Eur J Med Chem 146: 318-343 (2018) Article DOI: 10.1016/j.ejmech.2018.01.047 BindingDB Entry DOI: 10.7270/Q2GF0X12
CNRS Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)

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