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BDBM50033184 (1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Acetyl-5-methyl-3-methylene-6-phenyl-hexyl)-6-((E)-(4S,6S)-4,6-dimethyl-oct-2-enoyloxy)-4,7-dihydroxy-3-(5-methylamino-[1,3,4]oxadiazol-2-yl)-2,8-dioxa-bicyclo[3.2.1]octane-4,5-dicarboxylic acid::CHEMBL119746

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)c1nnc(NC)o1)C(O)=O

InChI Key: InChIKey=GHVVQSIIPBBMID-GMSBFNSGSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50033184   
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)
BDBM50033184
PNG
((1S,3S,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)c1nnc(NC)o1)C(O)=O
Show InChI InChI=1S/C37H49N3O12/c1-8-20(2)18-21(3)14-15-26(42)49-29-28(43)35(17-16-22(4)27(24(6)41)23(5)19-25-12-10-9-11-13-25)51-30(31-39-40-34(38-7)50-31)36(48,32(44)45)37(29,52-35)33(46)47/h9-15,20-21,23,27-30,43,48H,4,8,16-19H2,1-3,5-7H3,(H,38,40)(H,44,45)(H,46,47)/b15-14+/t20-,21+,23+,27+,28+,29+,30+,35-,36+,37-/m0/s1
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Similars

Article
PubMed
n/an/a 10n/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)


Article DOI: 10.1021/jm00018a010
BindingDB Entry DOI: 10.7270/Q2M61J99
More data for this
Ligand-Target Pair