Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Squalene--hopene cyclase' and Ligand = 'BDBM50128049'   

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
Squalene--hopene cyclase (Alicyclobacillus acidocaldarius)	BDBM50128049 (CHEMBL291640 | Methyl-{4-[4-(1-oxy-piperidin-1-ylm...) Show SMILES CN([C@H]1CC[C@@H](CC1)c1ccc(C[N+]2([O-])CCCCC2)cc1)C(=O)Oc1ccc(Cl)cc1 |wU:2.1,wD:5.8,(5.79,.97,;5.79,-.57,;4.45,-1.34,;4.45,-2.88,;3.12,-3.65,;1.78,-2.88,;1.78,-1.34,;3.12,-.57,;.44,-3.65,;-.88,-2.86,;-2.22,-3.63,;-2.24,-5.17,;-3.57,-5.94,;-4.9,-5.16,;-4.91,-6.71,;-4.9,-3.63,;-6.22,-2.86,;-7.56,-3.61,;-7.56,-5.16,;-6.23,-5.94,;-.88,-5.94,;.45,-5.17,;7.13,-1.34,;7.13,-2.88,;8.47,-.57,;9.8,-1.34,;11.13,-.57,;12.46,-1.34,;12.46,-2.88,;13.81,-3.65,;11.13,-3.65,;9.8,-2.88,)| Show InChI InChI=1S/C26H33ClN2O3/c1-28(26(30)32-25-15-11-23(27)12-16-25)24-13-9-22(10-14-24)21-7-5-20(6-8-21)19-29(31)17-3-2-4-18-29/h5-8,11-12,15-16,22,24H,2-4,9-10,13-14,17-19H2,1H3/t22-,24-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	123	n/a	n/a	n/a	n/a	n/a	n/a
Albert-Ludwigs-Universität Curated by ChEMBL					Assay Description Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius				J Med Chem 46: 2083-92 (2003) Article DOI: 10.1021/jm0211218 BindingDB Entry DOI: 10.7270/Q2VM4BM9
					More data for this Ligand-Target Pair