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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Ileal sodium/bile acid cotransporter' and Ligand = 'BDBM50134411'   
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
Ileal sodium/bile acid cotransporter


(Mus musculus)
BDBM50134411
PNG
((7R,9R)-7-Butyl-7-ethyl-2,3-dimethoxy-9-phenyl-6,7...)
Show SMILES CCCC[C@]1(CC)CS(=O)(=O)c2cc(OC)c(OC)cc2[C@H](N1)c1ccccc1
Show InChI InChI=1S/C23H31NO4S/c1-5-7-13-23(6-2)16-29(25,26)21-15-20(28-4)19(27-3)14-18(21)22(24-23)17-11-9-8-10-12-17/h8-12,14-15,22,24H,5-7,13,16H2,1-4H3/t22-,23-/m1/s1
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PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 3n/an/an/an/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of mouse ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysi...


J Med Chem 56: 5094-114 (2013)


Article DOI: 10.1021/jm400459m
BindingDB Entry DOI: 10.7270/Q2MC91D6
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Rattus norvegicus)
BDBM50134411
PNG
((7R,9R)-7-Butyl-7-ethyl-2,3-dimethoxy-9-phenyl-6,7...)
Show SMILES CCCC[C@]1(CC)CS(=O)(=O)c2cc(OC)c(OC)cc2[C@H](N1)c1ccccc1
Show InChI InChI=1S/C23H31NO4S/c1-5-7-13-23(6-2)16-29(25,26)21-15-20(28-4)19(27-3)14-18(21)22(24-23)17-11-9-8-10-12-17/h8-12,14-15,22,24H,5-7,13,16H2,1-4H3/t22-,23-/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 22n/an/an/an/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of rat ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis


J Med Chem 56: 5094-114 (2013)


Article DOI: 10.1021/jm400459m
BindingDB Entry DOI: 10.7270/Q2MC91D6
More data for this
Ligand-Target Pair