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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Squalene synthase' and Ligand = 'BDBM50038099'   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Squalene synthase


(Rattus norvegicus)		BDBM50038099
PNG
((6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-...)
Show SMILES CC(C)CCO[C@@H]1[C@@H](O)C2(CCC(=C)[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3)OC1(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O
Show InChI InChI=1S/C30H40O13/c1-16(2)12-14-40-23-22(32)28(42-24(25(33)34)29(39,26(35)36)30(23,43-28)27(37)38)13-11-17(3)21(41-19(5)31)18(4)15-20-9-7-6-8-10-20/h6-10,16,18,21-24,32,39H,3,11-15H2,1-2,4-5H3,(H,33,34)(H,35,36)(H,37,38)/t18-,21-,22-,23-,24?,28?,29?,30?/m1/s1
PDB
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Similars
PubMed
n/an/a 2.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibition against squalene synthase enzyme in rat liver

J Med Chem 37: 4031-51 (1994)


BindingDB Entry DOI: 10.7270/Q2PC31F0
More data for this
Ligand-Target Pair