Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Ketohexokinase' and Ligand = 'BDBM50241209'   

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 (Homo sapiens (Human))	BDBM50241209 (CHEMBL4101660) Show SMILES CCc1cc2nc(c(C#N)c(N3CCC(C)(O)C3)c2[nH]1)C(F)(F)F Show InChI InChI=1S/C16H17F3N4O/c1-3-9-6-11-12(21-9)13(23-5-4-15(2,24)8-23)10(7-20)14(22-11)16(17,18)19/h6,21,24H,3-5,8H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1.48E+3	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal His-tagged KHK expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins f...				J Med Chem 60: 7835-7849 (2017) Article DOI: 10.1021/acs.jmedchem.7b00947 BindingDB Entry DOI: 10.7270/Q2H997CM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Ketohexokinase (Homo sapiens (Human))	BDBM50241209 (CHEMBL4101660) Show SMILES CCc1cc2nc(c(C#N)c(N3CCC(C)(O)C3)c2[nH]1)C(F)(F)F Show InChI InChI=1S/C16H17F3N4O/c1-3-9-6-11-12(21-9)13(23-5-4-15(2,24)8-23)10(7-20)14(22-11)16(17,18)19/h6,21,24H,3-5,8H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1.59E+3	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal His-tagged KHK expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins f...				J Med Chem 60: 7835-7849 (2017) Article DOI: 10.1021/acs.jmedchem.7b00947 BindingDB Entry DOI: 10.7270/Q2H997CM
					More data for this Ligand-Target Pair				3D Structure (crystal)