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	koff s-1	kon M-1s-1	pH	Temp °C
Hexokinase-4   (465/465 = 100%)† (Homo sapiens (Human))	BDBM50346020 ((2R)-3-Cyclopentyl-2-(4-methanesulfonylphenyl)-N-t...) Show SMILES CS(=O)(=O)c1ccc(cc1)[C@@H](CC1CCCC1)C(=O)Nc1nccs1 |r| Show InChI InChI=1S/C18H22N2O3S2/c1-25(22,23)15-8-6-14(7-9-15)16(12-13-4-2-3-5-13)17(21)20-18-19-10-11-24-18/h6-11,13,16H,2-5,12H2,1H3,(H,19,20,21)/t16-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a
Florida State University Curated by ChEMBL					Assay Description Binding affinity to recombinant wild-type human pancreatic glucokinase expressed in Escherichia coli K-12 by isothermal titration calorimetry in pres...				ACS Med Chem Lett 4: (2013) Article DOI: 10.1021/ml400061x BindingDB Entry DOI: 10.7270/Q2T72JTM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Hexokinase-4   (451/465 = 97%)† (Rattus norvegicus)	BDBM50161674 (3-Cyclopentyl-2-(4-methanesulfonyl-phenyl)-N-thiaz...) Show SMILES CS(=O)(=O)c1ccc(cc1)C(CC1CCCC1)C(=O)Nc1nccs1 Show InChI InChI=1S/C18H22N2O3S2/c1-25(22,23)15-8-6-14(7-9-15)16(12-13-4-2-3-5-13)17(21)20-18-19-10-11-24-18/h6-11,13,16H,2-5,12H2,1H3,(H,19,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a
OSI Pharmaceuticals Curated by ChEMBL					Assay Description Effective concentration for glucokinase activation with 15 mM glucose				Bioorg Med Chem Lett 15: 1501-4 (2005) Article DOI: 10.1016/j.bmcl.2004.12.083 BindingDB Entry DOI: 10.7270/Q2HT2NVC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Hexokinase-4   (465/465 = 100%)† (Homo sapiens (Human))	BDBM50346020 ((2R)-3-Cyclopentyl-2-(4-methanesulfonylphenyl)-N-t...) Show SMILES CS(=O)(=O)c1ccc(cc1)[C@@H](CC1CCCC1)C(=O)Nc1nccs1 |r| Show InChI InChI=1S/C18H22N2O3S2/c1-25(22,23)15-8-6-14(7-9-15)16(12-13-4-2-3-5-13)17(21)20-18-19-10-11-24-18/h6-11,13,16H,2-5,12H2,1H3,(H,19,20,21)/t16-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	500	n/a	n/a	n/a	n/a
Takeda California Curated by ChEMBL					Assay Description Activation of glucokinase (unknown origin)				Bioorg Med Chem Lett 23: 2166-71 (2013) Article DOI: 10.1016/j.bmcl.2013.01.093 BindingDB Entry DOI: 10.7270/Q2W09791
					More data for this Ligand-Target Pair				3D Structure (crystal)
Hexokinase-4   (465/465 = 100%)† (Homo sapiens (Human))	BDBM50346020 ((2R)-3-Cyclopentyl-2-(4-methanesulfonylphenyl)-N-t...) Show SMILES CS(=O)(=O)c1ccc(cc1)[C@@H](CC1CCCC1)C(=O)Nc1nccs1 |r| Show InChI InChI=1S/C18H22N2O3S2/c1-25(22,23)15-8-6-14(7-9-15)16(12-13-4-2-3-5-13)17(21)20-18-19-10-11-24-18/h6-11,13,16H,2-5,12H2,1H3,(H,19,20,21)/t16-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	690	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometry				Bioorg Med Chem Lett 19: 3247-52 (2009) Article DOI: 10.1016/j.bmcl.2009.04.107 BindingDB Entry DOI: 10.7270/Q2PZ595B
					More data for this Ligand-Target Pair				3D Structure (crystal)
Hexokinase-4   (465/465 = 100%)† (Homo sapiens (Human))	BDBM50161674 (3-Cyclopentyl-2-(4-methanesulfonyl-phenyl)-N-thiaz...) Show SMILES CS(=O)(=O)c1ccc(cc1)C(CC1CCCC1)C(=O)Nc1nccs1 Show InChI InChI=1S/C18H22N2O3S2/c1-25(22,23)15-8-6-14(7-9-15)16(12-13-4-2-3-5-13)17(21)20-18-19-10-11-24-18/h6-11,13,16H,2-5,12H2,1H3,(H,19,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	2.67E+4	n/a	n/a	n/a	n/a
Chinese Academy of Medical Sciences& Peking Union Medical College Curated by ChEMBL					Assay Description Activation of glucokinase (unknown origin) using glucose as substrate				Eur J Med Chem 76: 182-92 (2014) Article DOI: 10.1016/j.ejmech.2014.02.024 BindingDB Entry DOI: 10.7270/Q28917CD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Hexokinase-4   (451/465 = 97%)† (Rattus norvegicus)	BDBM50161674 (3-Cyclopentyl-2-(4-methanesulfonyl-phenyl)-N-thiaz...) Show SMILES CS(=O)(=O)c1ccc(cc1)C(CC1CCCC1)C(=O)Nc1nccs1 Show InChI InChI=1S/C18H22N2O3S2/c1-25(22,23)15-8-6-14(7-9-15)16(12-13-4-2-3-5-13)17(21)20-18-19-10-11-24-18/h6-11,13,16H,2-5,12H2,1H3,(H,19,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	2.20E+3	n/a	n/a	n/a	n/a
OSI Pharmaceuticals Curated by ChEMBL					Assay Description Effective concentration for glucokinase activation with 5 mM glucose				Bioorg Med Chem Lett 15: 1501-4 (2005) Article DOI: 10.1016/j.bmcl.2004.12.083 BindingDB Entry DOI: 10.7270/Q2HT2NVC
					More data for this Ligand-Target Pair				3D Structure (crystal)

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