Affinity Data by PDB ID

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PDB code 4JQA

Identical Ligands in BindingDB

Found 6 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
Aldo-keto reductase family 1 member C2 (323/323 = 100%)^† (Homo sapiens (Human))	BDBM50134036 (2-(2,3-Dimethyl-phenylamino)-benzoic acid \| 2-(2,3...) Show SMILES Cc1cccc(Nc2ccccc2C(O)=O)c1C Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	220	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human recombinant AKR1C2 assessed as 1-acenaphthenol oxidation by spectrophotometry				J Med Chem 55: 7417-24 (2012) Article DOI: 10.1021/jm300841n BindingDB Entry DOI: 10.7270/Q2125TR9
University of Ljubljana Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member C3 (281/323 = 87%)^† (Homo sapiens (Human))	BDBM50134036 (2-(2,3-Dimethyl-phenylamino)-benzoic acid \| 2-(2,3...) Show SMILES Cc1cccc(Nc2ccccc2C(O)=O)c1C Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human recombinant AKR1C3 assessed as 1-acenaphthenol oxidation by spectrophotometry				J Med Chem 55: 7417-24 (2012) Article DOI: 10.1021/jm300841n BindingDB Entry DOI: 10.7270/Q2125TR9
University of Ljubljana Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member C1 (316/323 = 98%)^† (Homo sapiens (Human))	BDBM50134036 (2-(2,3-Dimethyl-phenylamino)-benzoic acid \| 2-(2,3...) Show SMILES Cc1cccc(Nc2ccccc2C(O)=O)c1C Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	810	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by spectrophotometry				J Med Chem 55: 7417-24 (2012) Article DOI: 10.1021/jm300841n BindingDB Entry DOI: 10.7270/Q2125TR9
University of Ljubljana Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member C3 (281/323 = 87%)^† (Homo sapiens (Human))	BDBM50134036 (2-(2,3-Dimethyl-phenylamino)-benzoic acid \| 2-(2,3...) Show SMILES Cc1cccc(Nc2ccccc2C(O)=O)c1C Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	560	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of AKR1C3 (unknown origin)				Eur J Med Chem 62: 738-44 (2013) Article DOI: 10.1016/j.ejmech.2013.01.047 BindingDB Entry DOI: 10.7270/Q2H133CX
University of Auckland Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member C1 (316/323 = 98%)^† (Homo sapiens (Human))	BDBM50134036 (2-(2,3-Dimethyl-phenylamino)-benzoic acid \| 2-(2,3...) Show SMILES Cc1cccc(Nc2ccccc2C(O)=O)c1C Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	3.91E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of AKR1C1 (unknown origin)				Eur J Med Chem 62: 738-44 (2013) Article DOI: 10.1016/j.ejmech.2013.01.047 BindingDB Entry DOI: 10.7270/Q2H133CX
University of Auckland Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member C2 (323/323 = 100%)^† (Homo sapiens (Human))	BDBM50134036 (2-(2,3-Dimethyl-phenylamino)-benzoic acid \| 2-(2,3...) Show SMILES Cc1cccc(Nc2ccccc2C(O)=O)c1C Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	6.97E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of AKR1C2 (unknown origin)				Eur J Med Chem 62: 738-44 (2013) Article DOI: 10.1016/j.ejmech.2013.01.047 BindingDB Entry DOI: 10.7270/Q2H133CX
University of Auckland 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