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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Squalene synthase' and Ligand = 'BDBM50033192'   
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)		BDBM50033192
PNG
((1S,3R,4S,5R,6R,7R)-1-((4S,5R)-4-Acetyl-5-methyl-3...)
Show SMILES CC[C@H](C)C[C@H](C)\C=C\C(=O)O[C@@H]1[C@@H](O)[C@]2(CCC(=C)[C@H]([C@H](C)Cc3ccccc3)C(C)=O)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)c1nnn(C)n1)C(O)=O |TLB:39:38:33:12.13,14:13:33:38.40.41,48:38:33:12.13,THB:42:40:33:12.13,11:12:33:38.40.41|
Show InChI InChI=1S/C36H48N4O11/c1-8-20(2)18-21(3)14-15-26(42)49-29-28(43)34(17-16-22(4)27(24(6)41)23(5)19-25-12-10-9-11-13-25)50-30(31-37-39-40(7)38-31)35(48,32(44)45)36(29,51-34)33(46)47/h9-15,20-21,23,27-30,43,48H,4,8,16-19H2,1-3,5-7H3,(H,44,45)(H,46,47)/b15-14+/t20-,21+,23+,27+,28+,29+,30+,34-,35+,36-/m0/s1
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PubMed
n/an/a 43n/an/an/an/an/an/a



Glaxo Research and Development Ltd.

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against Squalene synthase in rat

J Med Chem 38: 3502-13 (1995)


BindingDB Entry DOI: 10.7270/Q2M61J99
More data for this
Ligand-Target Pair