Identical Ligands in BindingDB

Found 3 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
Ketohexokinase   (294/294 = 100%)† (Homo sapiens (Human))	BDBM50330259 (CHEMBL1236391 | N-(3-(methylthio)-1-phenyl-1H-inda...) Show SMILES CSc1nn(-c2ccccc2)c2cc(NC(=O)C3CCNCC3)ccc12 Show InChI InChI=1S/C20H22N4OS/c1-26-20-17-8-7-15(22-19(25)14-9-11-21-12-10-14)13-18(17)24(23-20)16-5-3-2-4-6-16/h2-8,13-14,21H,9-12H2,1H3,(H,22,25)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	330	n/a	n/a	n/a	n/a	n/a	n/a
Johnson& Johnson Pharmaceutical Research and Development Curated by ChEMBL					Assay Description Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis				Bioorg Med Chem Lett 21: 4762-7 (2011) Article DOI: 10.1016/j.bmcl.2011.06.067 BindingDB Entry DOI: 10.7270/Q2M61KMR
					More data for this Ligand-Target Pair				3D Structure (crystal)
Ketohexokinase   (294/294 = 100%)† (Homo sapiens (Human))	BDBM50330259 (CHEMBL1236391 | N-(3-(methylthio)-1-phenyl-1H-inda...) Show SMILES CSc1nn(-c2ccccc2)c2cc(NC(=O)C3CCNCC3)ccc12 Show InChI InChI=1S/C20H22N4OS/c1-26-20-17-8-7-15(22-19(25)14-9-11-21-12-10-14)13-18(17)24(23-20)16-5-3-2-4-6-16/h2-8,13-14,21H,9-12H2,1H3,(H,22,25)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB US Patent	n/a	n/a	590	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Pharmaceutica NV US Patent					Assay Description An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HT...				US Patent US9771375 (2017) BindingDB Entry DOI: 10.7270/Q20R9RJW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Ketohexokinase   (294/294 = 100%)† (Homo sapiens (Human))	BDBM50330259 (CHEMBL1236391 | N-(3-(methylthio)-1-phenyl-1H-inda...) Show SMILES CSc1nn(-c2ccccc2)c2cc(NC(=O)C3CCNCC3)ccc12 Show InChI InChI=1S/C20H22N4OS/c1-26-20-17-8-7-15(22-19(25)14-9-11-21-12-10-14)13-18(17)24(23-20)16-5-3-2-4-6-16/h2-8,13-14,21H,9-12H2,1H3,(H,22,25)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB US Patent	n/a	n/a	590	n/a	n/a	n/a	n/a	n/a	25
Janssen Pharmaceutica NV US Patent					Assay Description An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HT...				US Patent US8822447 (2014) BindingDB Entry DOI: 10.7270/Q2M0443Q
					More data for this Ligand-Target Pair				3D Structure (crystal)

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