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BDBM225971 FXR_63

SMILES: OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(cc2)C(O)=O)cc1

InChI Key: InChIKey=QDMREZZQQIMRQR-VWLOTQADSA-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 = 225971   
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))
BDBM225971
PNG
(FXR_63)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(cc2)C(O)=O)cc1
Show InChI InChI=1S/C29H25F2N3O5/c30-21-14-23-24(15-22(21)31)34(26(33-23)17-6-8-18(9-7-17)28(36)37)25(16-4-2-1-3-5-16)27(35)32-20-12-10-19(11-13-20)29(38)39/h6-16,25H,1-5H2,(H,32,35)(H,36,37)(H,38,39)/t25-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
D3R
n/an/a 5.60E+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