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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Squalene synthase' and Ligand = 'BDBM50038135'   
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)		BDBM50038135
PNG
((6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-...)
Show SMILES CCCCCCCCCCCCCCNC(=O)O[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/C40H59NO14/c1-5-6-7-8-9-10-11-12-13-14-15-19-24-41-37(50)53-32-31(43)38(54-33(34(44)45)39(51,35(46)47)40(32,55-38)36(48)49)23-22-26(2)30(52-28(4)42)27(3)25-29-20-17-16-18-21-29/h16-18,20-21,27,30-33,43,51H,2,5-15,19,22-25H2,1,3-4H3,(H,41,50)(H,44,45)(H,46,47)(H,48,49)/t27-,30-,31-,32-,33?,38?,39?,40?/m1/s1
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Similars
PubMed
n/an/a 0.280n/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