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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 = 'BDBM155379'   
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))
BDBM155379
PNG
(US9006282, Example 2, Compound 7 | US9102656, Exam...)
Show SMILES CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H]1C[C@H](CC(OCC(Cl)(Cl)Cl)O1)OCc1ccccc1)N(C)S(C)(=O)=O |r|
Show InChI InChI=1S/C31H35Cl3FN3O5S/c1-20(2)28-26(29(22-10-12-23(35)13-11-22)37-30(36-28)38(3)44(4,39)40)15-14-24-16-25(41-18-21-8-6-5-7-9-21)17-27(43-24)42-19-31(32,33)34/h5-15,20,24-25,27H,16-19H2,1-4H3/b15-14+/t24-,25-,27?/m1/s1
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 2n/an/an/an/an/an/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
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))
BDBM155379
PNG
(US9006282, Example 2, Compound 7 | US9102656, Exam...)
Show SMILES CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H]1C[C@H](CC(OCC(Cl)(Cl)Cl)O1)OCc1ccccc1)N(C)S(C)(=O)=O |r|
Show InChI InChI=1S/C31H35Cl3FN3O5S/c1-20(2)28-26(29(22-10-12-23(35)13-11-22)37-30(36-28)38(3)44(4,39)40)15-14-24-16-25(41-18-21-8-6-5-7-9-21)17-27(43-24)42-19-31(32,33)34/h5-15,20,24-25,27H,16-19H2,1-4H3/b15-14+/t24-,25-,27?/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 2n/an/an/an/a7.2n/a



Redx Pharma Limited

US Patent


Assay Description
All assays were carried out in a reaction buffer containing 100 nM KxPO4 at pH 7.2, 1 mM EDTA, 500 mM KCl and 1 mg/ml BSA. The concentrations of NADP...


US Patent US9006282 (2015)


BindingDB Entry DOI: 10.7270/Q28K77T8
More data for this
Ligand-Target Pair