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BDBM225940 FXR_30

SMILES: COc1ccc(-c2nc3cc(F)ccc3n2[C@@H](C2CCCCC2)C(=O)N[C@H]2CC[C@@H](CC2)C(O)=O)c(OC)n1

InChI Key: InChIKey=JHVYRIYZUSZRSR-KHOMTPLRSA-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 = 225940   
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))		BDBM225940
PNG
(FXR_30)
Show SMILES COc1ccc(-c2nc3cc(F)ccc3n2[C@@H](C2CCCCC2)C(=O)N[C@H]2CC[C@@H](CC2)C(O)=O)c(OC)n1 |wU:16.17,29.35,wD:26.28,(-5.71,.03,;-4.94,-1.3,;-3.4,-1.3,;-2.63,-2.64,;-1.09,-2.64,;-.32,-1.3,;1.22,-1.3,;2.13,-.06,;3.59,-.53,;4.92,.24,;6.26,-.53,;7.59,.24,;6.26,-2.07,;4.92,-2.84,;3.59,-2.07,;2.13,-2.55,;1.65,-4.01,;2.68,-5.16,;4.19,-4.84,;5.22,-5.98,;4.74,-7.45,;3.23,-7.77,;2.2,-6.62,;.14,-4.33,;-.89,-3.19,;-.33,-5.8,;-1.84,-6.12,;-2.87,-4.97,;-4.38,-5.29,;-4.85,-6.76,;-3.82,-7.9,;-2.31,-7.58,;-6.36,-7.08,;-7.39,-5.93,;-6.83,-8.54,;-1.09,.03,;-.32,1.36,;-1.09,2.7,;-2.63,.03,)|
Show InChI InChI=1S/C29H35FN4O5/c1-38-24-15-13-21(28(33-24)39-2)26-32-22-16-19(30)10-14-23(22)34(26)25(17-6-4-3-5-7-17)27(35)31-20-11-8-18(9-12-20)29(36)37/h10,13-18,20,25H,3-9,11-12H2,1-2H3,(H,31,35)(H,36,37)/t18-,20-,25-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
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AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
D3R
n/an/a 72.5n/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)