Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with all data for entry = 50006992   

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-2 (Homo sapiens (Human))	BDBM49122 (2-amino-3-hydroxy-N'-(2,3,4-trihydroxybenzyl)propi...) Show SMILES NC(CO)C(=O)NNCc1ccc(O)c(O)c1O Show InChI InChI=1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.52E+3	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University at Weihai Curated by ChEMBL					Assay Description Inhibition of HK2 (unknown origin) using glucose-6-phosphate dehydrogenase as substrate preincubated for 10 mins followed by substrate addition				J Nat Prod 82: 1114-1119 (2019) Article DOI: 10.1021/acs.jnatprod.8b00821 BindingDB Entry DOI: 10.7270/Q20G3PD7
					More data for this Ligand-Target Pair
Hexokinase-2 (Homo sapiens (Human))	BDBM50505250 (CHEMBL4447523) Show SMILES COC1=C(C(=O)[C@@](O)(CC(C)=O)C(=C1)c1ccccc1)c1ccccc1 |r,c:12,t:2| Show InChI InChI=1S/C22H20O4/c1-15(23)14-22(25)18(16-9-5-3-6-10-16)13-19(26-2)20(21(22)24)17-11-7-4-8-12-17/h3-13,25H,14H2,1-2H3/t22-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University at Weihai Curated by ChEMBL					Assay Description Inhibition of HK2 (unknown origin) using glucose-6-phosphate dehydrogenase as substrate preincubated for 10 mins followed by substrate addition				J Nat Prod 82: 1114-1119 (2019) Article DOI: 10.1021/acs.jnatprod.8b00821 BindingDB Entry DOI: 10.7270/Q20G3PD7
					More data for this Ligand-Target Pair
Hexokinase-2 (Homo sapiens (Human))	BDBM50505249 (CHEMBL4435293) Show SMILES COc1cc(-c2ccccc2)c(=O)c(C(C)=O)c(O)c1-c1ccccc1 Show InChI InChI=1S/C22H18O4/c1-14(23)19-21(24)17(15-9-5-3-6-10-15)13-18(26-2)20(22(19)25)16-11-7-4-8-12-16/h3-13,25H,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.12E+4	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University at Weihai Curated by ChEMBL					Assay Description Inhibition of HK2 (unknown origin) using glucose-6-phosphate dehydrogenase as substrate preincubated for 10 mins followed by substrate addition				J Nat Prod 82: 1114-1119 (2019) Article DOI: 10.1021/acs.jnatprod.8b00821 BindingDB Entry DOI: 10.7270/Q20G3PD7
					More data for this Ligand-Target Pair
Hexokinase-2 (Homo sapiens (Human))	BDBM50505248 (CHEMBL4557294) Show SMILES CC1(C)OC2=C(C(=O)C=C(C2=N1)c1ccccc1)c1ccccc1 |c:8,11,t:4| Show InChI InChI=1S/C21H17NO2/c1-21(2)22-19-16(14-9-5-3-6-10-14)13-17(23)18(20(19)24-21)15-11-7-4-8-12-15/h3-13H,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.46E+4	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University at Weihai Curated by ChEMBL					Assay Description Inhibition of HK2 (unknown origin) using glucose-6-phosphate dehydrogenase as substrate preincubated for 10 mins followed by substrate addition				J Nat Prod 82: 1114-1119 (2019) Article DOI: 10.1021/acs.jnatprod.8b00821 BindingDB Entry DOI: 10.7270/Q20G3PD7
					More data for this Ligand-Target Pair