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BDBM225972 FXR_65

SMILES: CC(C)c1onc(c1COc1ccc(c(C)c1)-c1ccc2c(cn(C)c2c1)C(O)=O)-c1c(Cl)cncc1Cl

InChI Key: InChIKey=JTRRVYQZHXAOGI-UHFFFAOYSA-N

Data: 1 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 225972   
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))
BDBM225972
PNG
(FXR_65)
Show SMILES CC(C)c1onc(c1COc1ccc(c(C)c1)-c1ccc2c(cn(C)c2c1)C(O)=O)-c1c(Cl)cncc1Cl
Show InChI InChI=1S/C29H25Cl2N3O4/c1-15(2)28-22(27(33-38-28)26-23(30)11-32-12-24(26)31)14-37-18-6-8-19(16(3)9-18)17-5-7-20-21(29(35)36)13-34(4)25(20)10-17/h5-13,15H,14H2,1-4H3,(H,35,36)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
D3R
n/an/a 94n/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
3D
3D Structure (crystal)