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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 512.5
BDBM286272

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 3 hits in this display   
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-tyrosine kinase 2-beta


(Homo sapiens (Human))
BDBM286272
PNG
(5-{[(2S,5R)-2,5-dimethyl-4-(3,3,3-trifluoropropyl)...)
Show SMILES CCc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CCC(F)(F)F)C[C@@H]2C)C3(C)C)n1 |r|
Show InChI InChI=1S/C23H32F4N8O/c1-6-17-28-9-16(24)20(29-17)30-19-15-12-35(22(4,5)18(15)31-32-19)21(36)34-11-13(2)33(10-14(34)3)8-7-23(25,26)27/h9,13-14H,6-8,10-12H2,1-5H3,(H2,28,29,30,31,32)/t13-,14+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
31.5n/an/an/an/an/an/a7.4n/a



PFIZER INC.

US Patent


Assay Description
Protein Kinase C beta 2 (PKCβII) catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the PKC Pseudosubstrate pe...


US Patent US9518060 (2016)


BindingDB Entry DOI: 10.7270/Q2ZK5JPN
More data for this
Ligand-Target Pair
Protein kinase C beta type Isoform 2


(Homo sapiens (Human))
BDBM286272
PNG
(5-{[(2S,5R)-2,5-dimethyl-4-(3,3,3-trifluoropropyl)...)
Show SMILES CCc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CCC(F)(F)F)C[C@@H]2C)C3(C)C)n1 |r|
Show InChI InChI=1S/C23H32F4N8O/c1-6-17-28-9-16(24)20(29-17)30-19-15-12-35(22(4,5)18(15)31-32-19)21(36)34-11-13(2)33(10-14(34)3)8-7-23(25,26)27/h9,13-14H,6-8,10-12H2,1-5H3,(H2,28,29,30,31,32)/t13-,14+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
31.5n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Protein kinase C beta type


(Homo sapiens (Human))
BDBM286272
PNG
(5-{[(2S,5R)-2,5-dimethyl-4-(3,3,3-trifluoropropyl)...)
Show SMILES CCc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CCC(F)(F)F)C[C@@H]2C)C3(C)C)n1 |r|
Show InChI InChI=1S/C23H32F4N8O/c1-6-17-28-9-16(24)20(29-17)30-19-15-12-35(22(4,5)18(15)31-32-19)21(36)34-11-13(2)33(10-14(34)3)8-7-23(25,26)27/h9,13-14H,6-8,10-12H2,1-5H3,(H2,28,29,30,31,32)/t13-,14+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
31.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
A typical assay was carried out on a 96-well, clear microtiter plate in a Molecular Devices spectrophotometer for 20 minutes at 30° C. in 0.1 mL of a...


Citation and Details

BindingDB Entry DOI: 10.7270/Q28S4T3T
More data for this
Ligand-Target Pair