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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 = 'BDBM50042624'   
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))
BDBM50042624
PNG
((E)-(3R,5S)-7-[5-(4-Fluoro-3,5-dimethyl-phenyl)-4-...)
Show SMILES CC(C)c1nc(c(-c2cc(C)c(F)c(C)c2)n1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccc(F)cc1
Show InChI InChI=1S/C27H30F2N2O4/c1-15(2)27-30-25(18-5-7-20(28)8-6-18)26(19-11-16(3)24(29)17(4)12-19)31(27)10-9-21(32)13-22(33)14-23(34)35/h5-12,15,21-22,32-33H,13-14H2,1-4H3,(H,34,35)/p-1/b10-9+/t21-,22-/m1/s1
PDB

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 7.52n/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))
BDBM50042624
PNG
((E)-(3R,5S)-7-[5-(4-Fluoro-3,5-dimethyl-phenyl)-4-...)
Show SMILES CC(C)c1nc(c(-c2cc(C)c(F)c(C)c2)n1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccc(F)cc1
Show InChI InChI=1S/C27H30F2N2O4/c1-15(2)27-30-25(18-5-7-20(28)8-6-18)26(19-11-16(3)24(29)17(4)12-19)31(27)10-9-21(32)13-22(33)14-23(34)35/h5-12,15,21-22,32-33H,13-14H2,1-4H3,(H,34,35)/p-1/b10-9+/t21-,22-/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 30n/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