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BDBM50051875 (1S,3R,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-3-ureidomethyl-2,8-dioxa-bicyclo[3.2.1]octane-4,5-dicarboxylic acid::CHEMBL280858

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)=O)[C@@](O)([C@@H](CNC(N)=O)O2)C(O)=O

InChI Key: InChIKey=LFUSWWZJGJBCJQ-IZTNVKLCSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50051875   
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)		BDBM50051875
PNG
((1S,3R,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)=O)[C@@](O)([C@@H](CNC(N)=O)O2)C(O)=O
Show InChI InChI=1S/C36H50N2O13/c1-7-20(2)17-21(3)13-14-27(40)49-30-29(41)34(16-15-22(4)28(48-24(6)39)23(5)18-25-11-9-8-10-12-25)50-26(19-38-33(37)46)35(47,31(42)43)36(30,51-34)32(44)45/h8-14,20-21,23,26,28-30,41,47H,4,7,15-19H2,1-3,5-6H3,(H,42,43)(H,44,45)(H3,37,38,46)/b14-13+/t20-,21+,23+,26+,28+,29+,30+,34-,35+,36-/m0/s1
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PubMed
n/an/a 3n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Squalene synthase from rats

J Med Chem 39: 1413-22 (1996)


Article DOI: 10.1021/jm950893j
BindingDB Entry DOI: 10.7270/Q2Z0377G
More data for this
Ligand-Target Pair