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PDB code 3VQH

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 6 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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)

  (351/351 = 100%)
(Homo sapiens (human))
BDBM15211
PNG
(CHEMBL104264 | H-89 | H89 | HT-89 (H-89) | N-(2-{[...)
Show SMILES Brc1ccc(\C=C\CNCCNS(=O)(=O)c2cccc3cnccc23)cc1
Show InChI InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/b3-2+
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48 -42.5n/an/an/an/an/an/a30



Nagoya University School of Medicine



Assay Description
Protein kinase C, cAMP dependent protein kinase, cGMP dependent protein kinase and myosin light chain kinase activity were measure under conditions d...


J Biol Chem 265: 5267-72 (1990)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
PKA

  (324/351 = 92%)
(RAT)
BDBM15211
PNG
(CHEMBL104264 | H-89 | H89 | HT-89 (H-89) | N-(2-{[...)
Show SMILES Brc1ccc(\C=C\CNCCNS(=O)(=O)c2cccc3cnccc23)cc1
Show InChI InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/b3-2+
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50n/an/an/an/an/an/an/an/a



Temple University

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-Dependent Protein Kinase (PKA)

  (349/351 > 99%)
(Bos taurus (bovine))
BDBM15211
PNG
(CHEMBL104264 | H-89 | H89 | HT-89 (H-89) | N-(2-{[...)
Show SMILES Brc1ccc(\C=C\CNCCNS(=O)(=O)c2cccc3cnccc23)cc1
Show InChI InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/b3-2+
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n/an/a 73n/an/an/an/a7.222



UK Centre for Cancer Therapeutics



Assay Description
The recombinant alpha catalytic subunit of bovine PKA was assayed with a peptide substrate and test compound in the presence of 40 uM ATP/ [gamma-33P...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-Dependent Protein Kinase (PKA)

  (349/351 > 99%)
(Bos taurus (bovine))
BDBM15211
PNG
(CHEMBL104264 | H-89 | H89 | HT-89 (H-89) | N-(2-{[...)
Show SMILES Brc1ccc(\C=C\CNCCNS(=O)(=O)c2cccc3cnccc23)cc1
Show InChI InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/b3-2+
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n/an/a 73n/an/an/an/a7.222



Astex



Assay Description
The recombinant alpha catalytic subunit of bovine PKA was assayed with a peptide substrate and test compound in the presence of 40 uM ATP/ [gamma-33P...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-Dependent Protein Kinase (PKA)

  (344/351 = 98%)
(Mus musculus (mouse))
BDBM15211
PNG
(CHEMBL104264 | H-89 | H89 | HT-89 (H-89) | N-(2-{[...)
Show SMILES Brc1ccc(\C=C\CNCCNS(=O)(=O)c2cccc3cnccc23)cc1
Show InChI InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/b3-2+
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n/an/a 100n/an/an/an/a7.530



Institute of Chemistry in Estonia



Assay Description
The IC50 values of the inhibitors corresponding to the concentration of the inhibitor decreasing the enzyme activity 50% were measured using fluoresc...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-Dependent Protein Kinase (PKA)

  (344/351 = 98%)
(Mus musculus (mouse))
BDBM15211
PNG
(CHEMBL104264 | H-89 | H89 | HT-89 (H-89) | N-(2-{[...)
Show SMILES Brc1ccc(\C=C\CNCCNS(=O)(=O)c2cccc3cnccc23)cc1
Show InChI InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/b3-2+
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n/an/an/a 23n/an/an/a7.530



Institute of Chemistry in Estonia



Assay Description
The assay is based on the kinase-bound labeled fluorescent probe can be displaced by competitive inhibitors, which can be registered by measurement o...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output