Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = '4-hydroxy-3-methylbut-2-enyl diphosphate reductase' and Ligand = 'BDBM50373099'   

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
4-hydroxy-3-methylbut-2-enyl diphosphate reductase (Aquifex aeolicus)	BDBM50373099 (CHEMBL99553 | NE-10575) Show SMILES C[n+]1cccc(CC(O)(P(O)(O)=O)P(O)(O)=O)c1 Show InChI InChI=1S/C8H13NO7P2/c1-9-4-2-3-7(6-9)5-8(10,17(11,12)13)18(14,15)16/h2-4,6,10H,5H2,1H3,(H3-,11,12,13,14,15,16)/p+1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>1.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Urbana-Champaign Curated by ChEMBL					Assay Description Inhibition of Aquifex aeolicus IspH expressed in Escherichia coli BL21 (DE3) using HMBPP substrate				J Am Chem Soc 132: 6719-27 (2010) Article DOI: 10.1021/ja909664j BindingDB Entry DOI: 10.7270/Q2474DQ5
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