Identical Ligands in BindingDB

Found 4 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	koff s-1	kon M-1s-1	pH	Temp °C
Aldo-keto reductase family 1 member C3   (323/323 = 100%)† (Homo sapiens (Human))	BDBM50396676 (CHEMBL1566492) Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2ccccc2C1 Show InChI InChI=1S/C16H15NO4S/c18-16(19)13-6-3-7-15(10-13)22(20,21)17-9-8-12-4-1-2-5-14(12)11-17/h1-7,10H,8-9,11H2,(H,18,19)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...				J Med Chem 55: 7746-58 (2012) Article DOI: 10.1021/jm3007867 BindingDB Entry DOI: 10.7270/Q28K7B6F
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member C3   (323/323 = 100%)† (Homo sapiens (Human))	BDBM50396676 (CHEMBL1566492) Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2ccccc2C1 Show InChI InChI=1S/C16H15NO4S/c18-16(19)13-6-3-7-15(10-13)22(20,21)17-9-8-12-4-1-2-5-14(12)11-17/h1-7,10H,8-9,11H2,(H,18,19)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of AKR1C3 overexpressed in human HCT116 cells assessed as inhibition of PR-104A conversion to hydroxylamine after 2 hrs by spectrophotomet...				J Med Chem 55: 7746-58 (2012) Article DOI: 10.1021/jm3007867 BindingDB Entry DOI: 10.7270/Q28K7B6F
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member C1   (284/323 = 88%)† (Homo sapiens (Human))	BDBM50396676 (CHEMBL1566492) Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2ccccc2C1 Show InChI InChI=1S/C16H15NO4S/c18-16(19)13-6-3-7-15(10-13)22(20,21)17-9-8-12-4-1-2-5-14(12)11-17/h1-7,10H,8-9,11H2,(H,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	2.03E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...				J Med Chem 55: 7746-58 (2012) Article DOI: 10.1021/jm3007867 BindingDB Entry DOI: 10.7270/Q28K7B6F
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member C2   (281/323 = 87%)† (Homo sapiens (Human))	BDBM50396676 (CHEMBL1566492) Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2ccccc2C1 Show InChI InChI=1S/C16H15NO4S/c18-16(19)13-6-3-7-15(10-13)22(20,21)17-9-8-12-4-1-2-5-14(12)11-17/h1-7,10H,8-9,11H2,(H,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of human recombinant N-terminal His6-tagged AKR1C2 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...				J Med Chem 55: 7746-58 (2012) Article DOI: 10.1021/jm3007867 BindingDB Entry DOI: 10.7270/Q28K7B6F
					More data for this Ligand-Target Pair				3D Structure (crystal)

• Reorder this table by ec50
• Reorder this table by ic50
• Reorder this table by Kd
• Reorder this table by pH
• Reorder this table by T
• Reorder this table by ΔH°
• Reorder this table by -TΔS°
• Change energy units to:  kcal/mole

Search BindingMOAD for More Affinity Data: