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BDBM225954 FXR_44

SMILES: Fc1ccccc1S(=O)(=O)N1CCc2cc(C(=O)NCc3ccc(cc3)C#N)n(Cc3ccccc3)c2C1

InChI Key: InChIKey=GESRVKVOBUQLNG-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 = 225954   
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))
BDBM225954
PNG
(FXR_44)
Show SMILES Fc1ccccc1S(=O)(=O)N1CCc2cc(C(=O)NCc3ccc(cc3)C#N)n(Cc3ccccc3)c2C1
Show InChI InChI=1S/C29H25FN4O3S/c30-25-8-4-5-9-28(25)38(36,37)33-15-14-24-16-26(29(35)32-18-22-12-10-21(17-31)11-13-22)34(27(24)20-33)19-23-6-2-1-3-7-23/h1-13,16H,14-15,18-20H2,(H,32,35)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
D3R
n/an/a>2.50E+4n/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