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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Casein kinase I isoform alpha' and Ligand = 'BDBM50244787'   
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
Casein kinase I isoform alpha


(Homo sapiens (Human))
BDBM50244787
PNG
((R)-2-(1-Hydroxybut-2-ylamino)-6-[3-(2-pyridyl)phe...)
Show SMILES CC[C@H](CO)Nc1nc(Nc2cccc(c2)-c2ccccn2)c2ncn(C(C)C)c2n1 |r|
Show InChI InChI=1S/C23H27N7O/c1-4-17(13-31)27-23-28-21(20-22(29-23)30(14-25-20)15(2)3)26-18-9-7-8-16(12-18)19-10-5-6-11-24-19/h5-12,14-15,17,31H,4,13H2,1-3H3,(H2,26,27,28,29)/t17-/m1/s1
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 14n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CK1 using KRRRALS(p)VASLPGL as substrate after 40 mins by scintillation counter


Eur J Med Chem 56: 30-38 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.007
BindingDB Entry DOI: 10.7270/Q2FJ2J2F
More data for this
Ligand-Target Pair
Casein kinase I isoform alpha


(Homo sapiens (Human))
BDBM50244787
PNG
((R)-2-(1-Hydroxybut-2-ylamino)-6-[3-(2-pyridyl)phe...)
Show SMILES CC[C@H](CO)Nc1nc(Nc2cccc(c2)-c2ccccn2)c2ncn(C(C)C)c2n1 |r|
Show InChI InChI=1S/C23H27N7O/c1-4-17(13-31)27-23-28-21(20-22(29-23)30(14-25-20)15(2)3)26-18-9-7-8-16(12-18)19-10-5-6-11-24-19/h5-12,14-15,17,31H,4,13H2,1-3H3,(H2,26,27,28,29)/t17-/m1/s1
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 14n/an/an/an/an/an/a



Schering-Plough

Curated by ChEMBL


Assay Description
Inhibition of CK1


J Med Chem 53: 1413-37 (2010)


Article DOI: 10.1021/jm901132v
BindingDB Entry DOI: 10.7270/Q2VD6ZK0
More data for this
Ligand-Target Pair