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BDBM50281081 (1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-6-phenyl-hexyl)-6-((E)-(4S,6S)-4,6-dimethyl-oct-2-enoyloxy)-4,7-dihydroxy-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid 4,5-dimethyl ester::CHEMBL313028

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](OC(C)=O)[C@H](C)Cc3ccccc3)O[C@@]1(C(=O)OC)[C@@](O)([C@H](O2)C(O)=O)C(=O)OC

InChI Key: InChIKey=ZELOLEVIELMWJY-SLHPNUJXSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50281081   
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 synthetase


(Rattus norvegicus)		BDBM50281081
PNG
((1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-...)
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](OC(C)=O)[C@H](C)Cc3ccccc3)O[C@@]1(C(=O)OC)[C@@](O)([C@H](O2)C(O)=O)C(=O)OC
Show InChI InChI=1S/C37H50O14/c1-9-21(2)19-22(3)15-16-27(39)49-30-29(40)35(18-17-23(4)28(48-25(6)38)24(5)20-26-13-11-10-12-14-26)50-31(32(41)42)36(45,33(43)46-7)37(30,51-35)34(44)47-8/h10-16,21-22,24,28-31,40,45H,4,9,17-20H2,1-3,5-8H3,(H,41,42)/b16-15+/t21-,22+,24+,28+,29+,30+,31+,35-,36+,37-/m0/s1
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Similars
Article
n/an/a>500n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity measured against rat squalene synthase(SQS) enzyme

Bioorg Med Chem Lett 3: 2541-2546 (1993)


Article DOI: 10.1016/S0960-894X(01)80713-7
BindingDB Entry DOI: 10.7270/Q26Q1XQP
More data for this
Ligand-Target Pair