Found 2 hits Enz. Inhib. hit(s) with Target = 'Protein kinase C theta type' and Ligand = 'BDBM50517661' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50517661
(CHEMBL4464921)Show SMILES O[C@H]1CC[C@H](CNC2C3CC4CC2CC(CNc2nc(NCc5ccccc5Cl)ncc2C#N)(C4)C3)CC1 |r,wU:1.0,wD:4.4,TLB:11:12:35:9.10.34,11:10:7.12.13:35,THB:34:10:7:13.14.35,34:14:7:9.11.10,6:7:35:9.10.34,(30.15,-25.06,;31.6,-25.59,;32.78,-24.6,;34.22,-25.12,;34.49,-26.64,;35.94,-27.16,;36.21,-28.67,;37.66,-29.2,;39.41,-29.32,;39.86,-30.66,;41.01,-31.53,;39.38,-31.55,;38.93,-30.1,;40.16,-29.09,;41.78,-29.13,;43.11,-28.36,;44.45,-29.13,;44.45,-30.67,;43.13,-31.44,;43.12,-32.98,;41.79,-33.75,;41.79,-35.29,;40.45,-36.06,;39.12,-35.28,;37.79,-36.05,;37.79,-37.59,;39.13,-38.36,;40.46,-37.59,;41.79,-38.36,;44.46,-33.75,;45.8,-32.98,;45.79,-31.43,;47.12,-30.65,;48.45,-29.88,;42.2,-30.58,;40.56,-28.38,;33.32,-27.64,;31.87,-27.11,)| Show InChI InChI=1S/C30H39ClN6O/c31-26-4-2-1-3-21(26)16-34-29-35-17-24(14-32)28(37-29)36-18-30-11-20-9-22(12-30)27(23(10-20)13-30)33-15-19-5-7-25(38)8-6-19/h1-4,17,19-20,22-23,25,27,33,38H,5-13,15-16,18H2,(H2,34,35,36,37)/t19-,20?,22?,23?,25-,27?,30? | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human full length PKCtheta using biotin-labelled STK substrate-1 as substrate after 60 mins by fluorescence assay |
Bioorg Med Chem 27: 790-799 (2019)
Article DOI: 10.1016/j.bmc.2019.01.019
BindingDB Entry DOI: 10.7270/Q2154MFF |
More data for this
Ligand-Target Pair | |
Protein kinase C theta type
(Homo sapiens (Human)) | BDBM50517661
(CHEMBL4464921)Show SMILES O[C@H]1CC[C@H](CNC2C3CC4CC2CC(CNc2nc(NCc5ccccc5Cl)ncc2C#N)(C4)C3)CC1 |r,wU:1.0,wD:4.4,TLB:11:12:35:9.10.34,11:10:7.12.13:35,THB:34:10:7:13.14.35,34:14:7:9.11.10,6:7:35:9.10.34,(30.15,-25.06,;31.6,-25.59,;32.78,-24.6,;34.22,-25.12,;34.49,-26.64,;35.94,-27.16,;36.21,-28.67,;37.66,-29.2,;39.41,-29.32,;39.86,-30.66,;41.01,-31.53,;39.38,-31.55,;38.93,-30.1,;40.16,-29.09,;41.78,-29.13,;43.11,-28.36,;44.45,-29.13,;44.45,-30.67,;43.13,-31.44,;43.12,-32.98,;41.79,-33.75,;41.79,-35.29,;40.45,-36.06,;39.12,-35.28,;37.79,-36.05,;37.79,-37.59,;39.13,-38.36,;40.46,-37.59,;41.79,-38.36,;44.46,-33.75,;45.8,-32.98,;45.79,-31.43,;47.12,-30.65,;48.45,-29.88,;42.2,-30.58,;40.56,-28.38,;33.32,-27.64,;31.87,-27.11,)| Show InChI InChI=1S/C30H39ClN6O/c31-26-4-2-1-3-21(26)16-34-29-35-17-24(14-32)28(37-29)36-18-30-11-20-9-22(12-30)27(23(10-20)13-30)33-15-19-5-7-25(38)8-6-19/h1-4,17,19-20,22-23,25,27,33,38H,5-13,15-16,18H2,(H2,34,35,36,37)/t19-,20?,22?,23?,25-,27?,30? | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 22 | n/a | n/a | n/a | n/a | n/a | n/a |
Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of PKCtheta in human Jurkat cells assessed as reduction in IL2 production after 14 hrs by luciferase reporter gene assay |
Bioorg Med Chem 27: 790-799 (2019)
Article DOI: 10.1016/j.bmc.2019.01.019
BindingDB Entry DOI: 10.7270/Q2154MFF |
More data for this
Ligand-Target Pair | |
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