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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 438.5
BDBM2694
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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
cAMP-Dependent Protein Kinase (PKA)


(Bos taurus (bovine))
BDBM2694
PNG
(3-(1H-indol-3-yl)-4-{1-[2-(1-methylpyrrolidin-2-yl...)
Show SMILES CN1CCCC1CCn1cc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc12
Show InChI InChI=1S/C27H26N4O2/c1-30-13-6-7-17(30)12-14-31-16-21(19-9-3-5-11-23(19)31)25-24(26(32)29-27(25)33)20-15-28-22-10-4-2-8-18(20)22/h2-5,8-11,15-17,28H,6-7,12-14H2,1H3,(H,29,32,33)
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PC sid
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n/an/a 13n/an/an/an/an/an/a



Laboratoires Glaxo



Assay Description
The activity of PKC, activated by phosphatidylserine and Ca2+, is measured by its ability to transfer phosphate from [gamma-32P]ATP to lysine-rich hi...


J Biol Chem 266: 15771-81 (1991)


Article DOI: 10.1021/jm0508282
BindingDB Entry DOI: 10.7270/Q2FF3QJ4
More data for this
Ligand-Target Pair
Phosphorylase Kinase


(Oryctolagus cuniculus (rabbit))
BDBM2694
PNG
(3-(1H-indol-3-yl)-4-{1-[2-(1-methylpyrrolidin-2-yl...)
Show SMILES CN1CCCC1CCn1cc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc12
Show InChI InChI=1S/C27H26N4O2/c1-30-13-6-7-17(30)12-14-31-16-21(19-9-3-5-11-23(19)31)25-24(26(32)29-27(25)33)20-15-28-22-10-4-2-8-18(20)22/h2-5,8-11,15-17,28H,6-7,12-14H2,1H3,(H,29,32,33)
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n/an/a 750n/an/an/an/an/an/a



Laboratoires Glaxo



Assay Description
The activity of PK is measured by its ability to transfer from [gamma-32P]ATP to phosphorylase b.


J Biol Chem 266: 15771-81 (1991)


Article DOI: 10.1021/jm0508282
BindingDB Entry DOI: 10.7270/Q2FF3QJ4
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type II subunit delta


(Homo sapiens (Human))
BDBM2694
PNG
(3-(1H-indol-3-yl)-4-{1-[2-(1-methylpyrrolidin-2-yl...)
Show SMILES CN1CCCC1CCn1cc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc12
Show InChI InChI=1S/C27H26N4O2/c1-30-13-6-7-17(30)12-14-31-16-21(19-9-3-5-11-23(19)31)25-24(26(32)29-27(25)33)20-15-28-22-10-4-2-8-18(20)22/h2-5,8-11,15-17,28H,6-7,12-14H2,1H3,(H,29,32,33)
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n/an/a 1.89E+3n/an/an/an/an/an/a



Scios, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CaMK2delta


Bioorg Med Chem Lett 18: 2395-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.058
BindingDB Entry DOI: 10.7270/Q2QZ2BVW
More data for this
Ligand-Target Pair
cAMP-Dependent Protein Kinase (PKA)


(Rattus norvegicus (rat))
BDBM2694
PNG
(3-(1H-indol-3-yl)-4-{1-[2-(1-methylpyrrolidin-2-yl...)
Show SMILES CN1CCCC1CCn1cc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc12
Show InChI InChI=1S/C27H26N4O2/c1-30-13-6-7-17(30)12-14-31-16-21(19-9-3-5-11-23(19)31)25-24(26(32)29-27(25)33)20-15-28-22-10-4-2-8-18(20)22/h2-5,8-11,15-17,28H,6-7,12-14H2,1H3,(H,29,32,33)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Laboratoires Glaxo



Assay Description
The activity of PKA, activated by cAMP, is measured by its ability to transfer phosphate from [gamma-32P]ATP to histone.


J Biol Chem 266: 15771-81 (1991)


Article DOI: 10.1021/jm0508282
BindingDB Entry DOI: 10.7270/Q2FF3QJ4
More data for this
Ligand-Target Pair
NAD-dependent deacetylase sirtuin 2


(Homo sapiens (human))
BDBM2694
PNG
(3-(1H-indol-3-yl)-4-{1-[2-(1-methylpyrrolidin-2-yl...)
Show SMILES CN1CCCC1CCn1cc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc12
Show InChI InChI=1S/C27H26N4O2/c1-30-13-6-7-17(30)12-14-31-16-21(19-9-3-5-11-23(19)31)25-24(26(32)29-27(25)33)20-15-28-22-10-4-2-8-18(20)22/h2-5,8-11,15-17,28H,6-7,12-14H2,1H3,(H,29,32,33)
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n/an/a 8.30E+3n/an/an/an/an/an/a



Albert-Ludwigs-Universität Freiburg

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SIRT2


J Med Chem 49: 7307-16 (2006)


Article DOI: 10.1021/jm060118b
BindingDB Entry DOI: 10.7270/Q2TQ616P
More data for this
Ligand-Target Pair
3-phosphoinositide-dependent protein kinase 1 (51-359)


(Homo sapiens (Human))
BDBM2694
PNG
(3-(1H-indol-3-yl)-4-{1-[2-(1-methylpyrrolidin-2-yl...)
Show SMILES CN1CCCC1CCn1cc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc12
Show InChI InChI=1S/C27H26N4O2/c1-30-13-6-7-17(30)12-14-31-16-21(19-9-3-5-11-23(19)31)25-24(26(32)29-27(25)33)20-15-28-22-10-4-2-8-18(20)22/h2-5,8-11,15-17,28H,6-7,12-14H2,1H3,(H,29,32,33)
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n/an/a 1.40E+4n/an/an/an/a7.530



University of Dundee



Assay Description
In vitro PDK1 assay using purified enzyme, was incubated with substrate PDKtide, and test compounds in the presence of ATP/ [gamma-32P] ATP. 32P inco...


Structure 12: 215-26 (2004)


Article DOI: 10.1016/j.str.2004.01.005
BindingDB Entry DOI: 10.7270/Q2SJ1HV2
More data for this
Ligand-Target Pair