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BDBM225973 FXR_66

SMILES: COc1ccc(-c2nc3cc(F)c(F)cc3n2[C@@H](C2CCCCC2)C(=O)N[C@@H]2CC[C@H](CC(O)=O)CC2)c(OC)n1

InChI Key: InChIKey=OHMVZXNDQPROAD-NTFQWFPTSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 225973   
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))
BDBM225973
PNG
(FXR_66)
Show SMILES COc1ccc(-c2nc3cc(F)c(F)cc3n2[C@@H](C2CCCCC2)C(=O)N[C@@H]2CC[C@H](CC(O)=O)CC2)c(OC)n1
Show InChI InChI=1S/C30H36F2N4O5/c1-40-25-13-12-20(30(35-25)41-2)28-34-23-15-21(31)22(32)16-24(23)36(28)27(18-6-4-3-5-7-18)29(39)33-19-10-8-17(9-11-19)14-26(37)38/h12-13,15-19,27H,3-11,14H2,1-2H3,(H,33,39)(H,37,38)/t17-,19+,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 2.08E+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