BindingDB logo
myBDB logout

BDBM50146014 CHEMBL3765554

SMILES: O[C@@](CCc1ccccc1OC1CCOCC1)(C1CN2CCC1CC2)c1ccccc1

InChI Key: InChIKey=XPPGCUMGAQHVOY-ZCJYOONXSA-N

Data: 1 IC50

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 = 50146014   
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
Choline kinase alpha


(Homo sapiens (Human))		BDBM50146014
PNG
(CHEMBL3765554)
Show SMILES O[C@@](CCc1ccccc1OC1CCOCC1)(C1CN2CCC1CC2)c1ccccc1 |r,wU:1.1,(.04,-1,;1.1,-1.63,;-.24,-2.39,;-.26,-3.93,;-1.6,-4.68,;-2.93,-3.9,;-4.27,-4.66,;-4.28,-6.2,;-2.96,-6.98,;-1.62,-6.22,;-.29,-7.01,;-.31,-8.55,;1.01,-9.34,;.99,-10.88,;-.36,-11.63,;-1.68,-10.84,;-1.66,-9.3,;2.43,-2.41,;2.41,-4.03,;3.81,-4.83,;5.21,-4.01,;5.21,-2.38,;3.81,-1.57,;3.26,-2.74,;4.33,-3.38,;1.11,-.09,;2.45,.67,;2.47,2.21,;1.14,2.99,;-.2,2.24,;-.22,.7,)|
Show InChI InChI=1S/C27H35NO3/c29-27(23-7-2-1-3-8-23,25-20-28-16-11-21(25)12-17-28)15-10-22-6-4-5-9-26(22)31-24-13-18-30-19-14-24/h1-9,21,24-25,29H,10-20H2/t25?,27-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 20n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ChoKalpha using choline as substrate by ultraviolet spectroscopic assay

J Med Chem 59: 671-86 (2016)


BindingDB Entry DOI: 10.7270/Q23X88HX
More data for this
Ligand-Target Pair