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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Squalene synthase' and Ligand = 'BDBM50058953'   
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)		BDBM50058953
PNG
((1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-...)
Show SMILES CCC[C@H](C)C[C@H](C)C=CC(=O)C[C@@H]1[C@@H](O)[C@]2(CCC(=C)[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O |w:9.9|
Show InChI InChI=1S/C37H50O13/c1-7-11-21(2)18-22(3)14-15-27(39)20-28-30(40)35(49-31(32(41)42)36(47,33(43)44)37(28,50-35)34(45)46)17-16-23(4)29(48-25(6)38)24(5)19-26-12-9-8-10-13-26/h8-10,12-15,21-22,24,28-31,40,47H,4,7,11,16-20H2,1-3,5-6H3,(H,41,42)(H,43,44)(H,45,46)/t21-,22+,24+,28+,29+,30+,31+,35-,36+,37-/m0/s1
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Similars
Article
PubMed
n/an/a 33n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
tested for invitro inhibitory activity against Squalene Synthase

J Med Chem 40: 2123-5 (1997)


Article DOI: 10.1021/jm970058x
BindingDB Entry DOI: 10.7270/Q2V9875N
More data for this
Ligand-Target Pair