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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 499.0
BDBM50235290

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

Found 6 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 kinase C beta type


(Homo sapiens (Human))
BDBM50235290
PNG
(CHEMBL4068028)
Show SMILES CN1CCN(Cc2ccc3ccc(Cl)c(C4=C(C(=O)NC4=O)c4cn(C)c5ccccc45)c3c2)CC1 |t:15|
Show InChI InChI=1S/C29H27ClN4O2/c1-32-11-13-34(14-12-32)16-18-7-8-19-9-10-23(30)25(21(19)15-18)27-26(28(35)31-29(27)36)22-17-33(2)24-6-4-3-5-20(22)24/h3-10,15,17H,11-14,16H2,1-2H3,(H,31,35,36)
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n/an/a 15n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Compound was evaluated for binding affinity to Dopamine receptor D2 labeled with [3H]spiroperidol (0.5 nM) in rat striatal membranes


Bioorg Med Chem Lett 27: 781-786 (2017)


Article DOI: 10.1016/j.bmcl.2017.01.038
BindingDB Entry DOI: 10.7270/Q2930WF1
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50235290
PNG
(CHEMBL4068028)
Show SMILES CN1CCN(Cc2ccc3ccc(Cl)c(C4=C(C(=O)NC4=O)c4cn(C)c5ccccc45)c3c2)CC1 |t:15|
Show InChI InChI=1S/C29H27ClN4O2/c1-32-11-13-34(14-12-32)16-18-7-8-19-9-10-23(30)25(21(19)15-18)27-26(28(35)31-29(27)36)22-17-33(2)24-6-4-3-5-20(22)24/h3-10,15,17H,11-14,16H2,1-2H3,(H,31,35,36)
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n/an/a 20n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of PKCalpha (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay


Bioorg Med Chem Lett 27: 781-786 (2017)


Article DOI: 10.1016/j.bmcl.2017.01.038
BindingDB Entry DOI: 10.7270/Q2930WF1
More data for this
Ligand-Target Pair
Protein kinase C epsilon type


(Homo sapiens (Human))
BDBM50235290
PNG
(CHEMBL4068028)
Show SMILES CN1CCN(Cc2ccc3ccc(Cl)c(C4=C(C(=O)NC4=O)c4cn(C)c5ccccc45)c3c2)CC1 |t:15|
Show InChI InChI=1S/C29H27ClN4O2/c1-32-11-13-34(14-12-32)16-18-7-8-19-9-10-23(30)25(21(19)15-18)27-26(28(35)31-29(27)36)22-17-33(2)24-6-4-3-5-20(22)24/h3-10,15,17H,11-14,16H2,1-2H3,(H,31,35,36)
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n/an/a 251n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of PKCepsilon (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay


Bioorg Med Chem Lett 27: 781-786 (2017)


Article DOI: 10.1016/j.bmcl.2017.01.038
BindingDB Entry DOI: 10.7270/Q2930WF1
More data for this
Ligand-Target Pair
Protein kinase C delta type


(Homo sapiens (Human))
BDBM50235290
PNG
(CHEMBL4068028)
Show SMILES CN1CCN(Cc2ccc3ccc(Cl)c(C4=C(C(=O)NC4=O)c4cn(C)c5ccccc45)c3c2)CC1 |t:15|
Show InChI InChI=1S/C29H27ClN4O2/c1-32-11-13-34(14-12-32)16-18-7-8-19-9-10-23(30)25(21(19)15-18)27-26(28(35)31-29(27)36)22-17-33(2)24-6-4-3-5-20(22)24/h3-10,15,17H,11-14,16H2,1-2H3,(H,31,35,36)
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n/an/a 292n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of PKCdelta (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay


Bioorg Med Chem Lett 27: 781-786 (2017)


Article DOI: 10.1016/j.bmcl.2017.01.038
BindingDB Entry DOI: 10.7270/Q2930WF1
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50235290
PNG
(CHEMBL4068028)
Show SMILES CN1CCN(Cc2ccc3ccc(Cl)c(C4=C(C(=O)NC4=O)c4cn(C)c5ccccc45)c3c2)CC1 |t:15|
Show InChI InChI=1S/C29H27ClN4O2/c1-32-11-13-34(14-12-32)16-18-7-8-19-9-10-23(30)25(21(19)15-18)27-26(28(35)31-29(27)36)22-17-33(2)24-6-4-3-5-20(22)24/h3-10,15,17H,11-14,16H2,1-2H3,(H,31,35,36)
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n/an/a 314n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of PKCtheta (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay


Bioorg Med Chem Lett 27: 781-786 (2017)


Article DOI: 10.1016/j.bmcl.2017.01.038
BindingDB Entry DOI: 10.7270/Q2930WF1
More data for this
Ligand-Target Pair
Protein kinase C eta type


(Homo sapiens (Human))
BDBM50235290
PNG
(CHEMBL4068028)
Show SMILES CN1CCN(Cc2ccc3ccc(Cl)c(C4=C(C(=O)NC4=O)c4cn(C)c5ccccc45)c3c2)CC1 |t:15|
Show InChI InChI=1S/C29H27ClN4O2/c1-32-11-13-34(14-12-32)16-18-7-8-19-9-10-23(30)25(21(19)15-18)27-26(28(35)31-29(27)36)22-17-33(2)24-6-4-3-5-20(22)24/h3-10,15,17H,11-14,16H2,1-2H3,(H,31,35,36)
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n/an/a 316n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of PKCeta (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay


Bioorg Med Chem Lett 27: 781-786 (2017)


Article DOI: 10.1016/j.bmcl.2017.01.038
BindingDB Entry DOI: 10.7270/Q2930WF1
More data for this
Ligand-Target Pair