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BDBM226006 FXR_99

SMILES: COc1ccc(NC(=O)c2c3CN(CCc3nn2-c2ccccc2)S(=O)(=O)c2cccs2)cc1

InChI Key: InChIKey=TXYIISQLWCQKLU-UHFFFAOYSA-N

Data: 1 IC50

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 226006   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Bile acid receptor FXR


(Homo sapiens (human))
BDBM226006
PNG
(FXR_99)
Show SMILES COc1ccc(NC(=O)c2c3CN(CCc3nn2-c2ccccc2)S(=O)(=O)c2cccs2)cc1
Show InChI InChI=1S/C24H22N4O4S2/c1-32-19-11-9-17(10-12-19)25-24(29)23-20-16-27(34(30,31)22-8-5-15-33-22)14-13-21(20)26-28(23)18-6-3-2-4-7-18/h2-12,15H,13-14,16H2,1H3,(H,25,29)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
D3R
n/an/a>1.00E+5n/an/an/an/an/an/a



D3R



Assay Description
The assay buffer contained 50 mM HEPES (pH 7.4), 10 mM NaCl, 5 mM MgCl2 and 0.01% CHAPS. The reactions were incubated for 30 min in the presence of [...


Citation and Details
More data for this
Ligand-Target Pair