BDBM50051864 (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-hydroxymethyl-2,8-dioxa-bicyclo[3.2.1]octane-4,5-dicarboxylic acid::CHEMBL30572

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](CO)O2)C(O)=O

InChI Key: InChIKey=HVJXODUTFFLCJZ-KLNZUXGYSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50051864   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Squalene synthetase (Rattus norvegicus)	BDBM50051864 ((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](CO)O2)C(O)=O Show InChI InChI=1S/C35H48O13/c1-7-20(2)17-21(3)13-14-27(38)46-30-29(39)33(47-26(19-36)34(44,31(40)41)35(30,48-33)32(42)43)16-15-22(4)28(45-24(6)37)23(5)18-25-11-9-8-10-12-25/h8-14,20-21,23,26,28-30,36,39,44H,4,7,15-19H2,1-3,5-6H3,(H,40,41)(H,42,43)/b14-13+/t20-,21+,23+,26+,28+,29+,30+,33-,34+,35-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibition of rat squalene synthase				Bioorg Med Chem Lett 4: 1931-1936 (1994) Article DOI: 10.1016/S0960-894X(01)80537-0 BindingDB Entry DOI: 10.7270/Q2D50MW5
					More data for this Ligand-Target Pair
Squalene synthetase (Rattus norvegicus)	BDBM50051864 ((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](CO)O2)C(O)=O Show InChI InChI=1S/C35H48O13/c1-7-20(2)17-21(3)13-14-27(38)46-30-29(39)33(47-26(19-36)34(44,31(40)41)35(30,48-33)32(42)43)16-15-22(4)28(45-24(6)37)23(5)18-25-11-9-8-10-12-25/h8-14,20-21,23,26,28-30,36,39,44H,4,7,15-19H2,1-3,5-6H3,(H,40,41)(H,42,43)/b14-13+/t20-,21+,23+,26+,28+,29+,30+,33-,34+,35-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/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