BDBM50038111 (6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-6-phenyl-hexyl)-6-(adamantan-1-ylmethylcarbamoyloxy)-4,7-dihydroxy-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid::CHEMBL339362

SMILES: C[C@H](Cc1ccccc1)[C@H](OC(C)=O)C(=C)CCC12OC([C@H](OC(=O)NCC34CC5CC(CC(C5)C3)C4)[C@H]1O)(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O

InChI Key: InChIKey=MBJMICIOXKBBHE-ISAPXCMXSA-N

Data: 1 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 1 hit for monomerid = 50038111   

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)	BDBM50038111 ((6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-...) Show SMILES C[C@H](Cc1ccccc1)[C@H](OC(C)=O)C(=C)CCC12OC([C@H](OC(=O)NCC34CC5CC(CC(C5)C3)C4)[C@H]1O)(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O |TLB:34:33:36:29.28.30,34:29:36:33.35.32,THB:32:33:28:31.36.30,32:31:28:33.35.34| Show InChI InChI=1S/C37H47NO14/c1-19(26(49-21(3)39)20(2)11-22-7-5-4-6-8-22)9-10-35-27(40)28(37(52-35,32(45)46)36(48,31(43)44)29(51-35)30(41)42)50-33(47)38-18-34-15-23-12-24(16-34)14-25(13-23)17-34/h4-8,20,23-29,40,48H,1,9-18H2,2-3H3,(H,38,47)(H,41,42)(H,43,44)(H,45,46)/t20-,23?,24?,25?,26-,27-,28-,29?,34?,35?,36?,37?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Tested for inhibition against squalene synthase enzyme in rat liver				J Med Chem 37: 4031-51 (1994) BindingDB Entry DOI: 10.7270/Q2PC31F0
					More data for this Ligand-Target Pair