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BDBM225942 FXR_32

SMILES: CO[C@@H](c1nc2cc(F)c(F)cc2n1[C@@H](C1CCCCC1)C(=O)N[C@H]1CC[C@H](O)CC1)c1ccccc1

InChI Key: InChIKey=JJRPVOCGGUAZIT-LKSLQULUSA-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 = 225942   
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))
BDBM225942
PNG
(FXR_32)
Show SMILES CO[C@@H](c1nc2cc(F)c(F)cc2n1[C@@H](C1CCCCC1)C(=O)N[C@H]1CC[C@H](O)CC1)c1ccccc1
Show InChI InChI=1S/C29H35F2N3O3/c1-37-27(19-10-6-3-7-11-19)28-33-24-16-22(30)23(31)17-25(24)34(28)26(18-8-4-2-5-9-18)29(36)32-20-12-14-21(35)15-13-20/h3,6-7,10-11,16-18,20-21,26-27,35H,2,4-5,8-9,12-15H2,1H3,(H,32,36)/t20-,21-,26-,27+/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 67.5n/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