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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = '3-hydroxy-3-methylglutaryl-coenzyme A reductase' and Ligand = 'BDBM50042633'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Homo sapiens (Human))
BDBM50042633
PNG
((E)-(3R,5S)-7-[5-(3,5-Diethyl-4-fluoro-phenyl)-4-(...)
Show SMILES CCc1cc(cc(CC)c1F)-c1c(nc(C(C)C)n1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccc(F)cc1
Show InChI InChI=1S/C29H34F2N2O4/c1-5-18-13-21(14-19(6-2)26(18)31)28-27(20-7-9-22(30)10-8-20)32-29(17(3)4)33(28)12-11-23(34)15-24(35)16-25(36)37/h7-14,17,23-24,34-35H,5-6,15-16H2,1-4H3,(H,36,37)/p-1/b12-11+/t23-,24-/m1/s1
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7n/an/an/an/an/an/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
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))
BDBM50042633
PNG
((E)-(3R,5S)-7-[5-(3,5-Diethyl-4-fluoro-phenyl)-4-(...)
Show SMILES CCc1cc(cc(CC)c1F)-c1c(nc(C(C)C)n1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccc(F)cc1
Show InChI InChI=1S/C29H34F2N2O4/c1-5-18-13-21(14-19(6-2)26(18)31)28-27(20-7-9-22(30)10-8-20)32-29(17(3)4)33(28)12-11-23(34)15-24(35)16-25(36)37/h7-14,17,23-24,34-35H,5-6,15-16H2,1-4H3,(H,36,37)/p-1/b12-11+/t23-,24-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 100n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)


J Med Chem 36: 3646-57 (1994)


BindingDB Entry DOI: 10.7270/Q2X929CH
More data for this
Ligand-Target Pair