BindingDB PrimarySearch

BDBM18372 (3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid::CHEMBL1496::Ros::Rosuvastatin::US9102656, Rosuvastatin ::ZD4522

SMILES: CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)N(C)S(C)(=O)=O

InChI Key: InChIKey=BPRHUIZQVSMCRT-VEUZHWNKSA-N

Data: 4 KI 10 IC50 1 Kd 2 EC50 1 ITC

PDB links: 1 PDB ID matches this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 15 hits for monomerid = 18372
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
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA) (Homo sapiens (Human))	BDBM18372 ((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethan...) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad Nacional Autónoma de México Curated by ChEMBL					Assay Description Inhibitory constant against HMG-CoA reductase				Bioorg Med Chem Lett 15: 989-94 (2005) Article DOI: 10.1016/j.bmcl.2004.12.046 BindingDB Entry DOI: 10.7270/Q2BC3Z1P
Universidad Nacional Autónoma de México Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Bile Salt Export Pump, BSEP (Rattus norvegicus)	BDBM18372 ((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethan...) Show SMILES Show InChI	KEGG UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL DrugBank 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) (Homo sapiens (Human))	BDBM18372 ((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethan...) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank 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
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA) (Homo sapiens (Human))	BDBM18372 ((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethan...) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	7.10E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad Nacional Autónoma de México Curated by ChEMBL					Assay Description Inhibitory constant against HMG-CoA reductase with alpha asarone				Bioorg Med Chem Lett 15: 989-94 (2005) Article DOI: 10.1016/j.bmcl.2004.12.046 BindingDB Entry DOI: 10.7270/Q2BC3Z1P
Universidad Nacional Autónoma de México Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA) (Homo sapiens (Human))	BDBM18372 ((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethan...) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
RedX Pharma Limited US Patent					Assay Description The following procedure was followed using a HMG-CoA Reductase assay kit obtained from Sigma-Aldrich (catalogue number CS1090). The assay is based on...				US Patent US9102656 (2015) BindingDB Entry DOI: 10.7270/Q2G15ZMV
RedX Pharma Limited US Patent					More data for this Ligand-Target Pair				3D Structure (crystal)
Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (Homo sapiens (Human))	BDBM18372 ((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethan...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	1.25E+3	n/a	n/a	n/a	n/a	n/a
Max Planck Institute of Molecular Physiology Curated by ChEMBL					Assay Description Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay				J Med Chem 57: 5435-48 (2014) Article DOI: 10.1021/jm500632s BindingDB Entry DOI: 10.7270/Q24Q7WJP
					More data for this Ligand-Target Pair
HMG-CoA reductase (Rattus norvegicus (rat))	BDBM18372 ((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethan...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	3.70	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Inhibition of rat microsomal HMGCoA reductase				Bioorg Med Chem Lett 18: 1151-6 (2008) Article DOI: 10.1016/j.bmcl.2007.11.124 BindingDB Entry DOI: 10.7270/Q2TQ6191
Pfizer Global Research and Development Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA) (Homo sapiens (Human))	BDBM18372 ((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethan...) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	5.40	n/a	n/a	n/a	n/a	n/a	n/a
Universidad Nacional Autónoma de México Curated by ChEMBL					Assay Description Inhibitory concentration against HMG-CoA reductase				Bioorg Med Chem Lett 15: 989-94 (2005) Article DOI: 10.1016/j.bmcl.2004.12.046 BindingDB Entry DOI: 10.7270/Q2BC3Z1P
Universidad Nacional Autónoma de México Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA) (Homo sapiens (Human))	BDBM18372 ((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethan...) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	3.10	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research & Development Curated by ChEMBL					Assay Description Inhibition of HMG-CoA reductase				Bioorg Med Chem Lett 17: 4538-44 (2007) Article DOI: 10.1016/j.bmcl.2007.05.096 BindingDB Entry DOI: 10.7270/Q2SJ1K9Q
Pfizer Global Research & Development Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
HMG-CoA reductase (Rattus norvegicus (rat))	BDBM18372 ((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethan...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	3.10	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes using using [14C]HMG-CoA as substrate preincubated for 0.5 hrs before substrat...				Bioorg Med Chem Lett 21: 2725-31 (2011) Article DOI: 10.1016/j.bmcl.2010.11.103 BindingDB Entry DOI: 10.7270/Q2H995J1
Pfizer Inc. Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
HMG-CoA reductase (Rattus norvegicus (rat))	BDBM18372 ((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethan...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	3.10	n/a	0.600	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))	BDBM18372 ((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethan...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a	n/a
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 Lett 17: 5567-72 (2007) Article DOI: 10.1016/j.bmcl.2007.08.004 BindingDB Entry DOI: 10.7270/Q2ZS2TS7
Pfizer					More data for this Ligand-Target Pair				3D Structure (crystal)
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA) (Homo sapiens (Human))	BDBM18372 ((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethan...) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Pharmaceutical Education and Research (NIPER) Curated by ChEMBL					Assay Description Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase				Bioorg Med Chem Lett 15: 1027-32 (2005) Article DOI: 10.1016/j.bmcl.2004.12.042 BindingDB Entry DOI: 10.7270/Q2TB17N9
					More data for this Ligand-Target Pair				3D Structure (crystal)
HMG-CoA reductase (Rattus norvegicus (rat))	BDBM18372 ((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethan...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	3.10	n/a	0.300	n/a	n/a	7.2	37
Pfizer					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: 31-45 (2008) Article DOI: 10.1021/jm070849r BindingDB Entry DOI: 10.7270/Q2VD6WRD
Pfizer					More data for this Ligand-Target Pair				3D Structure (crystal)
HMG-CoA reductase (Rattus norvegicus (rat))	BDBM18372 ((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethan...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	3.60	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)

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 18372
Cell (A)	Syringe (B)	Cell Links	Syringe Links	Cell + Syr Links	ΔG° kcal/mole	-TΔS° kcal/mole	ΔH° kcal/mole	log K	pH	Temp °C
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA) (Homo sapiens (Human))	BDBM18372 ((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethan...)	GoogleScholar PDB	CHEBI DrugBank KEGG MMDB PC cid PC sid PDB		-10.8	2.40	-13.2	7.77	7.20	30
Pfizer Inc.		GoogleScholar PDB	CHEBI DrugBank KEGG MMDB PC cid PC sid PDB		J Med Chem 51: 3804-13 (2008)