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BDBM50427367 CHEMBL2325998

SMILES: CC(C)[C@@](C)(O)[C@@H]1CN(CCN1)c1nc(-c2n[nH]c3ncccc23)c(F)cc1O

InChI Key: InChIKey=CDVWLKDMFLAJTO-MGPUTAFESA-N

Data: 3 KI  1 IC50

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 4 hits for monomerid = 50427367   
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
Protein kinase C theta type


(Homo sapiens (human))
BDBM50427367
PNG
(CHEMBL2325998)
Show SMILES CC(C)[C@@](C)(O)[C@@H]1CN(CCN1)c1nc(-c2n[nH]c3ncccc23)c(F)cc1O
Show InChI InChI=1S/C20H25FN6O2/c1-11(2)20(3,29)15-10-27(8-7-22-15)19-14(28)9-13(21)17(24-19)16-12-5-4-6-23-18(12)26-25-16/h4-6,9,11,15,22,28-29H,7-8,10H2,1-3H3,(H,23,25,26)/t15-,20+/m0/s1
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Article
PubMed
0.100n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis...


J Med Chem 56: 1799-810 (2013)


Article DOI: 10.1021/jm301465a
BindingDB Entry DOI: 10.7270/Q2M046R2
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (human))
BDBM50427367
PNG
(CHEMBL2325998)
Show SMILES CC(C)[C@@](C)(O)[C@@H]1CN(CCN1)c1nc(-c2n[nH]c3ncccc23)c(F)cc1O
Show InChI InChI=1S/C20H25FN6O2/c1-11(2)20(3,29)15-10-27(8-7-22-15)19-14(28)9-13(21)17(24-19)16-12-5-4-6-23-18(12)26-25-16/h4-6,9,11,15,22,28-29H,7-8,10H2,1-3H3,(H,23,25,26)/t15-,20+/m0/s1
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Article
PubMed
n/an/a 4n/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis...


J Med Chem 56: 1799-810 (2013)


Article DOI: 10.1021/jm301465a
BindingDB Entry DOI: 10.7270/Q2M046R2
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (human))
BDBM50427367
PNG
(CHEMBL2325998)
Show SMILES CC(C)[C@@](C)(O)[C@@H]1CN(CCN1)c1nc(-c2n[nH]c3ncccc23)c(F)cc1O
Show InChI InChI=1S/C20H25FN6O2/c1-11(2)20(3,29)15-10-27(8-7-22-15)19-14(28)9-13(21)17(24-19)16-12-5-4-6-23-18(12)26-25-16/h4-6,9,11,15,22,28-29H,7-8,10H2,1-3H3,(H,23,25,26)/t15-,20+/m0/s1
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Article
PubMed
56n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of PKC alpha (unknown origin) using RRRRRKGSFKRKA as substrate after 15 mins by spectrophotometry in presence of ATP


J Med Chem 56: 1799-810 (2013)


Article DOI: 10.1021/jm301465a
BindingDB Entry DOI: 10.7270/Q2M046R2
More data for this
Ligand-Target Pair
Protein kinase C delta type


(Homo sapiens (human))
BDBM50427367
PNG
(CHEMBL2325998)
Show SMILES CC(C)[C@@](C)(O)[C@@H]1CN(CCN1)c1nc(-c2n[nH]c3ncccc23)c(F)cc1O
Show InChI InChI=1S/C20H25FN6O2/c1-11(2)20(3,29)15-10-27(8-7-22-15)19-14(28)9-13(21)17(24-19)16-12-5-4-6-23-18(12)26-25-16/h4-6,9,11,15,22,28-29H,7-8,10H2,1-3H3,(H,23,25,26)/t15-,20+/m0/s1
PDB
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PC cid
PC sid
UniChem

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Article
PubMed
<10n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of PKC delta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 15 mins by spectrophotometry in presence of ATP


J Med Chem 56: 1799-810 (2013)


Article DOI: 10.1021/jm301465a
BindingDB Entry DOI: 10.7270/Q2M046R2
More data for this
Ligand-Target Pair