BindingDB PrimarySearch

BDBM18375 (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-[(2,2-dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid::Simvastatin::Simvastatin acid

SMILES: [H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)C(C)(C)CC

InChI Key: InChIKey=XWLXKKNPFMNSFA-HGQWONQESA-N

Data: 2 KI 3 IC50 1 EC50

PDB links: 4 PDB IDs match this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 18375
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Bile salt export pump (BSEP) (Homo sapiens (Human))	BDBM18375 ((3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-[(2,2-dimethylbutan...) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Tokyo Curated by PDSP K_i Database									J Pharmacol Exp Ther 314: 876-82 (2005) Article DOI: 10.1124/jpet.105.084830 BindingDB Entry DOI: 10.7270/Q23X8573
University of Tokyo Curated by PDSP K_i Database					More data for this Ligand-Target Pair
Bile Salt Export Pump, BSEP (Rattus norvegicus)	BDBM18375 ((3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-[(2,2-dimethylbutan...) Show SMILES Show InChI	KEGG UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Tokyo Curated by PDSP K_i Database									J Pharmacol Exp Ther 314: 876-82 (2005) Article DOI: 10.1124/jpet.105.084830 BindingDB Entry DOI: 10.7270/Q23X8573
University of Tokyo Curated by PDSP K_i Database					More data for this Ligand-Target Pair
Solute carrier organic anion transporter family member 1B1 (OATP1B1) (Homo sapiens (Human))	BDBM18375 ((3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-[(2,2-dimethylbutan...) Show SMILES Show InChI	UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	3.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of estradiol-17beta-glucuronide uptake(estradiol-17beta-glucuronide:0.02uM) in OATP1B1-expressing HEK293 cells				Drug Metab Dispos 33: 537-46 (2005) Article DOI: 10.1124/dmd.104.002477 BindingDB Entry DOI: 10.7270/Q2SB4712
Pfizer Inc. Curated by ChEMBL					More data for this Ligand-Target Pair
HMG-CoA reductase (Rattus norvegicus (rat))	BDBM18375 ((3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-[(2,2-dimethylbutan...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	4.30	n/a	6.20	n/a	n/a	7.0	37
Bristol-Myers Squibb Company					Assay Description Enzyme Assay for HMG-CoA reductase was based on the conversion of isotopically labeled HMG-CoA to mevalonic acid using rat liver microsomes as enzyme...				J Med Chem 51: 2722-33 (2008) Article DOI: 10.1021/jm800001n BindingDB Entry DOI: 10.7270/Q2FT8JB2
Bristol-Myers Squibb Company					More data for this Ligand-Target Pair				3D Structure (crystal)
HMG-CoA reductase (Rattus norvegicus (rat))	BDBM18375 ((3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-[(2,2-dimethylbutan...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	7.2	37
Pfizer					Assay Description Assay for HMG-CoA reductase was based on the conversion of isotopically labeled HMG-CoA to mevalonic acid using rat liver microsomes as enzyme source...				Bioorg Med Chem 15: 5576-89 (2007) Article DOI: 10.1016/j.bmc.2007.05.031 BindingDB Entry DOI: 10.7270/Q23J3B7G
Pfizer					More data for this Ligand-Target Pair				3D Structure (crystal)