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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Bile acid receptor' and Ligand = 'BDBM50250868'   
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 acid receptor


(Homo sapiens (Human))
BDBM50250868
PNG
(CHEMBL4083548)
Show SMILES OC(=O)c1cc(F)c2nc(sc2c1)N1C2CCC1CC(C2)OCc1c(onc1-c1ccccc1OC(F)F)C1CC1 |THB:9:13:15.16:18.19.20,21:19:13:15.16|
Show InChI InChI=1S/C29H26F3N3O5S/c30-21-9-15(27(36)37)10-23-25(21)33-29(41-23)35-16-7-8-17(35)12-18(11-16)38-13-20-24(34-40-26(20)14-5-6-14)19-3-1-2-4-22(19)39-28(31)32/h1-4,9-10,14,16-18,28H,5-8,11-13H2,(H,36,37)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 0.800n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human FXR expressed in HEK293T cells assessed as BSEP promoter driven cellular transcriptional activity after 24 hrs by luciferas...


J Med Chem 60: 9960-9973 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00907
BindingDB Entry DOI: 10.7270/Q2H997N6
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50250868
PNG
(CHEMBL4083548)
Show SMILES OC(=O)c1cc(F)c2nc(sc2c1)N1C2CCC1CC(C2)OCc1c(onc1-c1ccccc1OC(F)F)C1CC1 |THB:9:13:15.16:18.19.20,21:19:13:15.16|
Show InChI InChI=1S/C29H26F3N3O5S/c30-21-9-15(27(36)37)10-23-25(21)33-29(41-23)35-16-7-8-17(35)12-18(11-16)38-13-20-24(34-40-26(20)14-5-6-14)19-3-1-2-4-22(19)39-28(31)32/h1-4,9-10,14,16-18,28H,5-8,11-13H2,(H,36,37)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 0.270n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human GST-tagged FXR ligand binding domain (193 to 472 residues) expressed in baculovirus infected insect cells asses...


J Med Chem 60: 9960-9973 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00907
BindingDB Entry DOI: 10.7270/Q2H997N6
More data for this
Ligand-Target Pair