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SMILES: CNc1nnc(o1)[C@H]1O[C@@]2(CCC(=C)[C@H]([C@H](C)Cc3ccccc3)C(C)=O)O[C@@]([C@H](O)[C@H]2O)(C(O)=O)[C@]1(O)C(O)=O

InChI Key: InChIKey=ILSADTQJYDGWPO-MHYOEGMOSA-N

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50033193   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Squalene synthase


(Rattus norvegicus)		BDBM50033193
PNG
((1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Acetyl-5-methyl-3...)
Show SMILES CNc1nnc(o1)[C@H]1O[C@@]2(CCC(=C)[C@H]([C@H](C)Cc3ccccc3)C(C)=O)O[C@@]([C@H](O)[C@H]2O)(C(O)=O)[C@]1(O)C(O)=O |TLB:5:7:27:29.31,32:31:27:36.7.8,THB:37:36:27:29.31,30:29:27:36.7.8,38:36:27:29.31|
Show InChI InChI=1S/C27H33N3O11/c1-13(17(15(3)31)14(2)12-16-8-6-5-7-9-16)10-11-25-18(32)19(33)27(41-25,23(36)37)26(38,22(34)35)20(40-25)21-29-30-24(28-4)39-21/h5-9,14,17-20,32-33,38H,1,10-12H2,2-4H3,(H,28,30)(H,34,35)(H,36,37)/t14-,17-,18-,19-,20-,25+,26-,27+/m1/s1
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MMDB

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Similars
PubMed
n/an/a 147n/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