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BDBM16222 CCT077373::N-[2-({2-[(4-chlorobenzyl)oxy]ethyl}amino)ethyl]isoquinoline-5-sulfonamide::N-[2-({2-[(4-chlorophenyl)methoxy]ethyl}amino)ethyl]isoquinoline-5-sulfonamide::compound 1::isoquinoline-5-sulfonamide 9

SMILES: Clc1ccc(COCCNCCNS(=O)(=O)c2cccc3cnccc23)cc1

InChI Key: InChIKey=AUHWQSZMVMMRLM-UHFFFAOYSA-N

Data: 6 IC50

PDB links: 3 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 16222   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Serine/threonine-protein kinase AKT


(Homo sapiens (human))
BDBM16222
PNG
(CCT077373 | N-[2-({2-[(4-chlorobenzyl)oxy]ethyl}am...)
Show SMILES Clc1ccc(COCCNCCNS(=O)(=O)c2cccc3cnccc23)cc1
Show InChI InChI=1S/C20H22ClN3O3S/c21-18-6-4-16(5-7-18)15-27-13-12-22-10-11-24-28(25,26)20-3-1-2-17-14-23-9-8-19(17)20/h1-9,14,22,24H,10-13,15H2
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Article
PubMed
n/an/a 260n/an/an/an/a7.222



Astex



Assay Description
The purified PKB beta enzyme was assayed with a peptide substrate and test compound in the presence of 30 uM ATP/ [gamma-33P]ATP in 96-well plates. I...


J Med Chem 50: 2289-92 (2007)

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


(Bos taurus (bovine))
BDBM16222
PNG
(CCT077373 | N-[2-({2-[(4-chlorobenzyl)oxy]ethyl}am...)
Show SMILES Clc1ccc(COCCNCCNS(=O)(=O)c2cccc3cnccc23)cc1
Show InChI InChI=1S/C20H22ClN3O3S/c21-18-6-4-16(5-7-18)15-27-13-12-22-10-11-24-28(25,26)20-3-1-2-17-14-23-9-8-19(17)20/h1-9,14,22,24H,10-13,15H2
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Article
PubMed
n/an/a 170n/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...


J Med Chem 50: 2289-92 (2007)

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


(Bos taurus (bovine))
BDBM16222
PNG
(CCT077373 | N-[2-({2-[(4-chlorobenzyl)oxy]ethyl}am...)
Show SMILES Clc1ccc(COCCNCCNS(=O)(=O)c2cccc3cnccc23)cc1
Show InChI InChI=1S/C20H22ClN3O3S/c21-18-6-4-16(5-7-18)15-27-13-12-22-10-11-24-28(25,26)20-3-1-2-17-14-23-9-8-19(17)20/h1-9,14,22,24H,10-13,15H2
PDB

UniProtKB/SwissProt

GoogleScholar
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PC cid
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UniChem

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Article
PubMed
n/an/a 170n/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...


J Mol Biol 367: 882-94 (2007)

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


(Bos taurus (bovine))
BDBM16222
PNG
(CCT077373 | N-[2-({2-[(4-chlorobenzyl)oxy]ethyl}am...)
Show SMILES Clc1ccc(COCCNCCNS(=O)(=O)c2cccc3cnccc23)cc1
Show InChI InChI=1S/C20H22ClN3O3S/c21-18-6-4-16(5-7-18)15-27-13-12-22-10-11-24-28(25,26)20-3-1-2-17-14-23-9-8-19(17)20/h1-9,14,22,24H,10-13,15H2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

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Article
PubMed
n/an/a 170n/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...


Bioorg Med Chem 14: 1255-73 (2006)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT


(Homo sapiens (human))
BDBM16222
PNG
(CCT077373 | N-[2-({2-[(4-chlorobenzyl)oxy]ethyl}am...)
Show SMILES Clc1ccc(COCCNCCNS(=O)(=O)c2cccc3cnccc23)cc1
Show InChI InChI=1S/C20H22ClN3O3S/c21-18-6-4-16(5-7-18)15-27-13-12-22-10-11-24-28(25,26)20-3-1-2-17-14-23-9-8-19(17)20/h1-9,14,22,24H,10-13,15H2
PDB
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Reactome pathway
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PC cid
PC sid
PDB
UniChem

Similars

DrugBank
PDB
Article
PubMed
n/an/a 230n/an/an/an/a7.222



Astex



Assay Description
The purified PKB beta enzyme was assayed with a peptide substrate and test compound in the presence of 30 uM ATP/ [gamma-33P]ATP in 96-well plates. I...


J Mol Biol 367: 882-94 (2007)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase AKT


(Homo sapiens (human))
BDBM16222
PNG
(CCT077373 | N-[2-({2-[(4-chlorobenzyl)oxy]ethyl}am...)
Show SMILES Clc1ccc(COCCNCCNS(=O)(=O)c2cccc3cnccc23)cc1
Show InChI InChI=1S/C20H22ClN3O3S/c21-18-6-4-16(5-7-18)15-27-13-12-22-10-11-24-28(25,26)20-3-1-2-17-14-23-9-8-19(17)20/h1-9,14,22,24H,10-13,15H2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

DrugBank
PDB
Article
PubMed
n/an/a 260n/an/an/an/a7.222



UK Centre for Cancer Therapeutics



Assay Description
The purified PKB beta enzyme was assayed with a peptide substrate and test compound in the presence of 30 uM ATP/ [gamma-33P]ATP in 96-well plates. I...


Bioorg Med Chem 14: 1255-73 (2006)

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