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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Protein kinase C theta type' and Ligand = 'BDBM50166601'   
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
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50166601
PNG
(CHEMBL3798679)
Show SMILES CC1(C)NC(=O)c2ccc(cc2N1Cc1ccccc1)-n1c2cccnc2[nH]c1=O
Show InChI InChI=1S/C23H21N5O2/c1-23(2)26-21(29)17-11-10-16(28-18-9-6-12-24-20(18)25-22(28)30)13-19(17)27(23)14-15-7-4-3-5-8-15/h3-13H,14H2,1-2H3,(H,26,29)(H,24,25,30)
PDB
MMDB

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PC cid
PC sid
PDB
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PDB
Article
PubMed
n/an/a 0.460n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged PKCtheta (unknown origin) expressed in baculovirus preincubated for 5 mins using fluorescein-PKC substrate measu...


Bioorg Med Chem 24: 2466-75 (2016)


Article DOI: 10.1016/j.bmc.2016.04.008
BindingDB Entry DOI: 10.7270/Q27W6F29
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50166601
PNG
(CHEMBL3798679)
Show SMILES CC1(C)NC(=O)c2ccc(cc2N1Cc1ccccc1)-n1c2cccnc2[nH]c1=O
Show InChI InChI=1S/C23H21N5O2/c1-23(2)26-21(29)17-11-10-16(28-18-9-6-12-24-20(18)25-22(28)30)13-19(17)27(23)14-15-7-4-3-5-8-15/h3-13H,14H2,1-2H3,(H,26,29)(H,24,25,30)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 16n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of PKCtheta in human Jurkat cells after overnight incubation by luminescence analysis


Bioorg Med Chem 24: 2466-75 (2016)


Article DOI: 10.1016/j.bmc.2016.04.008
BindingDB Entry DOI: 10.7270/Q27W6F29
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)