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PDB code 1Q8W

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 14 hits Enzyme Inhibition Constant Data   
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)

  (342/350 = 98%)
(Mus musculus (mouse))
BDBM14027
PNG
(5-(1,4-diazepan-1-ylsulfonyl)isoquinoline | 5-(1,4...)
Show SMILES O=S(=O)(N1CCCNCC1)c1cccc2cnccc12
Show InChI InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2
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460 -36.8n/an/an/an/an/a7.630



Vertex Pharmaceuticals



Assay Description
The enzyme activity was assayed by using an ATP regenerative NADH consuming system. The reaction was started with adding ATP to the mixture containin...


J Biol Chem 281: 260-8 (2006)

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

  (323/350 = 92%)
(RAT)
BDBM14027
PNG
(5-(1,4-diazepan-1-ylsulfonyl)isoquinoline | 5-(1,4...)
Show SMILES O=S(=O)(N1CCCNCC1)c1cccc2cnccc12
Show InChI InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2
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1.60E+3n/an/an/an/an/an/an/an/a



Temple University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 316: 869-74 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-Dependent Protein Kinase (PKA) Mutant PKAR2 (1)

  (348/350 > 99%)
(Bos taurus (bovine))
BDBM14027
PNG
(5-(1,4-diazepan-1-ylsulfonyl)isoquinoline | 5-(1,4...)
Show SMILES O=S(=O)(N1CCCNCC1)c1cccc2cnccc12
Show InChI InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2
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n/an/a 541n/an/an/an/an/an/a



German Cancer Research Center



Assay Description
The enzyme activity was assayed by using an ATP regenerative NADH consuming system. The reaction was started with adding ATP to the mixture containin...


J Biol Chem 281: 24818-30 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-Dependent Protein Kinase (PKA) Mutant PKAR1 (3)

  (349/350 > 99%)
(Bos taurus (bovine))
BDBM14027
PNG
(5-(1,4-diazepan-1-ylsulfonyl)isoquinoline | 5-(1,4...)
Show SMILES O=S(=O)(N1CCCNCC1)c1cccc2cnccc12
Show InChI InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2
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n/an/a 607n/an/an/an/an/an/a



German Cancer Research Center



Assay Description
The enzyme activity was assayed by using an ATP regenerative NADH consuming system. The reaction was started with adding ATP to the mixture containin...


J Biol Chem 281: 24818-30 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-dependent protein kinase (PKA)

  (348/350 > 99%)
(Homo sapiens (human))
BDBM14027
PNG
(5-(1,4-diazepan-1-ylsulfonyl)isoquinoline | 5-(1,4...)
Show SMILES O=S(=O)(N1CCCNCC1)c1cccc2cnccc12
Show InChI InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2
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PCBioAssay
n/an/a 853n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-Dependent Protein Kinase (PKA) Mutant PKAR3

  (347/350 > 99%)
(Bos taurus (bovine))
BDBM14027
PNG
(5-(1,4-diazepan-1-ylsulfonyl)isoquinoline | 5-(1,4...)
Show SMILES O=S(=O)(N1CCCNCC1)c1cccc2cnccc12
Show InChI InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2
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n/an/a 870n/an/an/an/an/an/a



German Cancer Research Center



Assay Description
The enzyme activity was assayed by using an ATP regenerative NADH consuming system. The reaction was started with adding ATP to the mixture containin...


J Biol Chem 281: 24818-30 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-Dependent Protein Kinase (PKA) Mutant PKAR1 (1)

  (349/350 > 99%)
(Bos taurus (bovine))
BDBM14027
PNG
(5-(1,4-diazepan-1-ylsulfonyl)isoquinoline | 5-(1,4...)
Show SMILES O=S(=O)(N1CCCNCC1)c1cccc2cnccc12
Show InChI InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2
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Article
PubMed
n/an/a 893n/an/an/an/a6.825



German Cancer Research Center



Assay Description
The enzyme activity was assayed by using an ATP regenerative NADH consuming system. The reaction was started with adding ATP to the mixture containin...


J Biol Chem 281: 24818-30 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-Dependent Protein Kinase (PKA) Mutant PKAR4

  (346/350 = 99%)
(Bos taurus (bovine))
BDBM14027
PNG
(5-(1,4-diazepan-1-ylsulfonyl)isoquinoline | 5-(1,4...)
Show SMILES O=S(=O)(N1CCCNCC1)c1cccc2cnccc12
Show InChI InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2
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n/an/a 1.13E+3n/an/an/an/an/an/a



German Cancer Research Center



Assay Description
The enzyme activity was assayed by using an ATP regenerative NADH consuming system. The reaction was started with adding ATP to the mixture containin...


J Biol Chem 281: 24818-30 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-Dependent Protein Kinase (PKA) Mutant PKAR2 (3)

  (348/350 > 99%)
(Bos taurus (bovine))
BDBM14027
PNG
(5-(1,4-diazepan-1-ylsulfonyl)isoquinoline | 5-(1,4...)
Show SMILES O=S(=O)(N1CCCNCC1)c1cccc2cnccc12
Show InChI InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2
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n/an/a 1.35E+3n/an/an/an/an/an/a



German Cancer Research Center



Assay Description
The enzyme activity was assayed by using an ATP regenerative NADH consuming system. The reaction was started with adding ATP to the mixture containin...


J Biol Chem 281: 24818-30 (2006)

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


(Bos taurus (bovine))
BDBM14027
PNG
(5-(1,4-diazepan-1-ylsulfonyl)isoquinoline | 5-(1,4...)
Show SMILES O=S(=O)(N1CCCNCC1)c1cccc2cnccc12
Show InChI InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2
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n/an/a 1.49E+3n/an/an/an/a6.825



German Cancer Research Center



Assay Description
The enzyme activity was assayed by using an ATP regenerative NADH consuming system. The reaction was started with adding ATP to the mixture containin...


J Biol Chem 281: 24818-30 (2006)

More data for this
Ligand-Target Pair
cAMP-Dependent Protein Kinase (PKA) Mutant PKAR3 (1)

  (347/350 > 99%)
(Bos taurus (bovine))
BDBM14027
PNG
(5-(1,4-diazepan-1-ylsulfonyl)isoquinoline | 5-(1,4...)
Show SMILES O=S(=O)(N1CCCNCC1)c1cccc2cnccc12
Show InChI InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2
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n/an/a 1.95E+3n/an/an/an/an/an/a



German Cancer Research Center



Assay Description
The enzyme activity was assayed by using an ATP regenerative NADH consuming system. The reaction was started with adding ATP to the mixture containin...


J Biol Chem 281: 24818-30 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-Dependent Protein Kinase (PKA) Mutant PKAR5

  (345/350 = 99%)
(Bos taurus (bovine))
BDBM14027
PNG
(5-(1,4-diazepan-1-ylsulfonyl)isoquinoline | 5-(1,4...)
Show SMILES O=S(=O)(N1CCCNCC1)c1cccc2cnccc12
Show InChI InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2
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n/an/a 2.28E+3n/an/an/an/an/an/a



German Cancer Research Center



Assay Description
The enzyme activity was assayed by using an ATP regenerative NADH consuming system. The reaction was started with adding ATP to the mixture containin...


J Biol Chem 281: 24818-30 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-Dependent Protein Kinase (PKA) Mutant PKAR1 (4)

  (349/350 > 99%)
(Bos taurus (bovine))
BDBM14027
PNG
(5-(1,4-diazepan-1-ylsulfonyl)isoquinoline | 5-(1,4...)
Show SMILES O=S(=O)(N1CCCNCC1)c1cccc2cnccc12
Show InChI InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2
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n/an/a 2.45E+3n/an/an/an/an/an/a



German Cancer Research Center



Assay Description
The enzyme activity was assayed by using an ATP regenerative NADH consuming system. The reaction was started with adding ATP to the mixture containin...


J Biol Chem 281: 24818-30 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-Dependent Protein Kinase (PKA) Mutant PKAR1 (2)

  (349/350 > 99%)
(Bos taurus (bovine))
BDBM14027
PNG
(5-(1,4-diazepan-1-ylsulfonyl)isoquinoline | 5-(1,4...)
Show SMILES O=S(=O)(N1CCCNCC1)c1cccc2cnccc12
Show InChI InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2
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n/an/a 7.61E+3n/an/an/an/a6.825



German Cancer Research Center



Assay Description
The enzyme activity was assayed by using an ATP regenerative NADH consuming system. The reaction was started with adding ATP to the mixture containin...


J Biol Chem 281: 24818-30 (2006)

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