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BDBM50145947 CHEMBL3763792

SMILES: CN1CCCN(Cc2ccc(cc2)-c2ccc(CN3CCCN(C)CC3)c(Cl)c2)CC1

InChI Key: InChIKey=FHQNFMXCPJYSPV-UHFFFAOYSA-N

Data: 1 IC50  1 Kd

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 2 hits for monomerid = 50145947   
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))
BDBM50145947
PNG
(CHEMBL3763792)
Show SMILES CN1CCCN(Cc2ccc(cc2)-c2ccc(CN3CCCN(C)CC3)c(Cl)c2)CC1
Show InChI InChI=1S/C26H37ClN4/c1-28-11-3-13-30(17-15-28)20-22-5-7-23(8-6-22)24-9-10-25(26(27)19-24)21-31-14-4-12-29(2)16-18-31/h5-10,19H,3-4,11-18,20-21H2,1-2H3
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 88n/an/an/an/an/a



ARIAD Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal truncated ChoKalpha1 (75 to 457 residues) by surface plasmon resonance assay


J Med Chem 59: 671-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01552
BindingDB Entry DOI: 10.7270/Q23X88HX
More data for this
Ligand-Target Pair
Choline kinase alpha


(Homo sapiens (Human))
BDBM50145947
PNG
(CHEMBL3763792)
Show SMILES CN1CCCN(Cc2ccc(cc2)-c2ccc(CN3CCCN(C)CC3)c(Cl)c2)CC1
Show InChI InChI=1S/C26H37ClN4/c1-28-11-3-13-30(17-15-28)20-22-5-7-23(8-6-22)24-9-10-25(26(27)19-24)21-31-14-4-12-29(2)16-18-31/h5-10,19H,3-4,11-18,20-21H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 268n/an/an/an/an/an/a



ARIAD Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal truncated ChoKalpha1 (75 to 457 residues) using choline chloride as substrate measured over 10 to 30 mins by coupled A...


J Med Chem 59: 671-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01552
BindingDB Entry DOI: 10.7270/Q23X88HX
More data for this
Ligand-Target Pair