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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Ileal bile acid transporter/bile acid cotransporter' and Ligand = 'BDBM50434847'   
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 bile acid transporter/bile acid cotransporter


(Homo sapiens (Human))
BDBM50434847
PNG
(CHEMBL2387421 | US9040518, 3)
Show SMILES CCCC[C@]1(CC)CS(=O)(=O)c2cc(C(=O)NCCS(O)(=O)=O)c(OC)cc2[C@H](N1)c1ccccc1 |r|
Show InChI InChI=1S/C25H34N2O7S2/c1-4-6-12-25(5-2)17-35(29,30)22-16-19(24(28)26-13-14-36(31,32)33)21(34-3)15-20(22)23(27-25)18-10-8-7-9-11-18/h7-11,15-16,23,27H,4-6,12-14,17H2,1-3H3,(H,26,28)(H,31,32,33)/t23-,25-/m1/s1
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2n/an/an/an/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human 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 bile acid transporter/bile acid cotransporter


(Homo sapiens (Human))
BDBM50434847
PNG
(CHEMBL2387421 | US9040518, 3)
Show SMILES CCCC[C@]1(CC)CS(=O)(=O)c2cc(C(=O)NCCS(O)(=O)=O)c(OC)cc2[C@H](N1)c1ccccc1 |r|
Show InChI InChI=1S/C25H34N2O7S2/c1-4-6-12-25(5-2)17-35(29,30)22-16-19(24(28)26-13-14-36(31,32)33)21(34-3)15-20(22)23(27-25)18-10-8-7-9-11-18/h7-11,15-16,23,27H,4-6,12-14,17H2,1-3H3,(H,26,28)(H,31,32,33)/t23-,25-/m1/s1
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
US Patent
n/an/a 2n/an/an/an/an/a25



GlaxoSmithKline LLC

US Patent


Assay Description
On the day of the uptake experiment, 10 mM HEPES was added to Hank's Balanced Salt Solution, and the pH was adjusted to 7.4 with TRIS (HBSSH). The as...


US Patent US9040518 (2015)


BindingDB Entry DOI: 10.7270/Q2T72G58
More data for this
Ligand-Target Pair