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PDB code 5EQY

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 hits Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Choline kinase alpha

  (383/383 = 100%)
(Homo sapiens (Human))
BDBM50145944
PNG
(CHEMBL3763540)
Show SMILES CN1CCCN(Cc2ccc(cc2)-c2ccc(CN3CCCN(C)CC3)cc2C#N)CC1
Show InChI InChI=1S/C27H37N5/c1-29-11-3-13-31(17-15-29)21-23-5-8-25(9-6-23)27-10-7-24(19-26(27)20-28)22-32-14-4-12-30(2)16-18-32/h5-10,19H,3-4,11-18,21-22H2,1-2H3
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PC cid
PC sid
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PDB
Article
PubMed
n/an/a 66n/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)
Choline kinase alpha

  (383/383 = 100%)
(Homo sapiens (Human))
BDBM50145944
PNG
(CHEMBL3763540)
Show SMILES CN1CCCN(Cc2ccc(cc2)-c2ccc(CN3CCCN(C)CC3)cc2C#N)CC1
Show InChI InChI=1S/C27H37N5/c1-29-11-3-13-31(17-15-29)21-23-5-8-25(9-6-23)27-10-7-24(19-26(27)20-28)22-32-14-4-12-30(2)16-18-32/h5-10,19H,3-4,11-18,21-22H2,1-2H3
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/an/a 10n/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)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output