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BDBM50145928 CHEMBL3765077

SMILES: CN1CCCN(Cc2ccc3ncccc3c2)CC1

InChI Key: InChIKey=DIQRHBUDTKMUNJ-UHFFFAOYSA-N

Data: 1 IC50  1 Kd

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 2 hits for monomerid = 50145928   
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))
BDBM50145928
PNG
(CHEMBL3765077)
Show SMILES CN1CCCN(Cc2ccc3ncccc3c2)CC1
Show InChI InChI=1S/C16H21N3/c1-18-8-3-9-19(11-10-18)13-14-5-6-16-15(12-14)4-2-7-17-16/h2,4-7,12H,3,8-11,13H2,1H3
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PC cid
PC sid
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Similars

PDB
Article
PubMed
n/an/an/a 4.00E+3n/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
3D
3D Structure (crystal)
Choline kinase alpha


(Homo sapiens (Human))
BDBM50145928
PNG
(CHEMBL3765077)
Show SMILES CN1CCCN(Cc2ccc3ncccc3c2)CC1
Show InChI InChI=1S/C16H21N3/c1-18-8-3-9-19(11-10-18)13-14-5-6-16-15(12-14)4-2-7-17-16/h2,4-7,12H,3,8-11,13H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 3.90E+3n/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
3D
3D Structure (crystal)