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BDBM225925 FXR_14

SMILES: COc1ccc(-c2nc3ccccc3n2[C@@H](C2CCCCC2)C(=O)Nc2c(C)cccc2C)c(OC)c1

InChI Key: InChIKey=AZPPBUOGTWKZCA-LJAQVGFWSA-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 = 225925   
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


(Homo sapiens (Human))
BDBM225925
PNG
(FXR_14)
Show SMILES COc1ccc(-c2nc3ccccc3n2[C@@H](C2CCCCC2)C(=O)Nc2c(C)cccc2C)c(OC)c1
Show InChI InChI=1S/C31H35N3O3/c1-20-11-10-12-21(2)28(20)33-31(35)29(22-13-6-5-7-14-22)34-26-16-9-8-15-25(26)32-30(34)24-18-17-23(36-3)19-27(24)37-4/h8-12,15-19,22,29H,5-7,13-14H2,1-4H3,(H,33,35)/t29-/m0/s1
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 9.60n/an/an/an/a7.4n/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 [...


D3R 882: (2017)


BindingDB Entry DOI: 10.7270/Q2MC8XWV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)