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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Bile salt export pump' and Ligand = 'BDBM50103521'   
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
Bile salt export pump


(Homo sapiens (Human))
BDBM50103521
PNG
(Actos | CHEBI:8228 | Duetact | PIOGLITAZONE | Piog...)
Show SMILES CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
Show InChI InChI=1/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
UniProtKB/SwissProt

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KEGG
MMDB
PC cid
PC sid
PDB
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Article
PubMed
n/an/a 262n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL




Drug Metab Dispos 40: 2332-41 (2012)


Article DOI: 10.1124/dmd.112.047068
More data for this
Ligand-Target Pair
Bile salt export pump


(Homo sapiens (Human))
BDBM50103521
PNG
(Actos | CHEBI:8228 | Duetact | PIOGLITAZONE | Piog...)
Show SMILES CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
Show InChI InChI=1/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
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KEGG
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n/an/a 400n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL




Toxicol Sci 136: 216-41 (2013)

More data for this
Ligand-Target Pair
Bile salt export pump


(Homo sapiens (Human))
BDBM50103521
PNG
(Actos | CHEBI:8228 | Duetact | PIOGLITAZONE | Piog...)
Show SMILES CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
Show InChI InChI=1/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
UniProtKB/SwissProt

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KEGG
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n/an/a 400n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit C-C chemokine receptor type 3 receptor


Toxicol Sci 118: 485-500 (2010)


Article DOI: 10.1093/toxsci/kfq269
More data for this
Ligand-Target Pair
Bile salt export pump


(Homo sapiens (Human))
BDBM50103521
PNG
(Actos | CHEBI:8228 | Duetact | PIOGLITAZONE | Piog...)
Show SMILES CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
Show InChI InChI=1/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
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KEGG
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PC cid
PC sid
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Article
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n/an/a 400n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




Hepatology 60: 1015-22 (2014)


Article DOI: 10.1002/hep.27206
More data for this
Ligand-Target Pair
Bile salt export pump


(Rattus norvegicus)
BDBM50103521
PNG
(Actos | CHEBI:8228 | Duetact | PIOGLITAZONE | Piog...)
Show SMILES CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
Show InChI InChI=1/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
KEGG

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KEGG
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PC cid
PC sid
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Article
PubMed
n/an/a 2.00E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Sprague-Dawley rat Bsep expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate up...


Drug Metab Dispos 40: 130-8 (2011)


Article DOI: 10.1124/dmd.111.040758
BindingDB Entry DOI: 10.7270/Q20Z7500
More data for this
Ligand-Target Pair