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PubMed code 16249185

Compile data set for download or QSAR
Found 8 hits of 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
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM14028
PNG
((S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]...)
Show SMILES C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(C)c12 |r|
Show InChI InChI=1S/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/t13-/m0/s1
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PubMed
6 -47.7n/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)


Article DOI: 10.1074/jbc.M508847200
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM14029
PNG
((R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXA...)
Show SMILES [H][C@@]1(CC[C@@]([H])(CC1)C(=O)Nc1ccncc1)[C@@H](C)N |r,wU:4.4,1.18,17.20,wD:4.8,1.0,(1.92,.41,;1.06,-.86,;-.27,-1.63,;-1.61,-.86,;-1.61,.68,;-1.61,2.22,;-.27,1.45,;1.06,.68,;-2.94,1.45,;-2.94,2.99,;-4.27,.68,;-5.61,1.45,;-5.61,2.99,;-6.94,3.76,;-8.28,2.99,;-8.28,1.45,;-6.94,.68,;2.6,-.86,;3.37,.47,;3.37,-2.2,)|
Show InChI InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11-,12-/m1/s1
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PubMed
150 -39.6n/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)


Article DOI: 10.1074/jbc.M508847200
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM14031
PNG
(5-(1,4-diazepane-1-sulfonyl)-1,2-dihydroisoquinoli...)
Show SMILES O=c1[nH]ccc2c(cccc12)S(=O)(=O)N1CCCNCC1
Show InChI InChI=1S/C14H17N3O3S/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17/h1,3-5,7,15H,2,6,8-10H2,(H,16,18)
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150 -39.6n/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)


Article DOI: 10.1074/jbc.M508847200
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-Dependent Protein Kinase (PKA)


(Mus musculus (mouse))
BDBM14028
PNG
((S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]...)
Show SMILES C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(C)c12 |r|
Show InChI InChI=1S/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/t13-/m0/s1
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PubMed
340 -37.5n/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)


Article DOI: 10.1074/jbc.M508847200
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-Dependent Protein Kinase (PKA)


(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)


Article DOI: 10.1074/jbc.M508847200
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Rho-associated protein kinase 1


(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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PubMed
530 -36.4n/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)


Article DOI: 10.1074/jbc.M508847200
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-Dependent Protein Kinase (PKA)


(Mus musculus (mouse))
BDBM14031
PNG
(5-(1,4-diazepane-1-sulfonyl)-1,2-dihydroisoquinoli...)
Show SMILES O=c1[nH]ccc2c(cccc12)S(=O)(=O)N1CCCNCC1
Show InChI InChI=1S/C14H17N3O3S/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17/h1,3-5,7,15H,2,6,8-10H2,(H,16,18)
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2.20E+3 -32.8n/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)


Article DOI: 10.1074/jbc.M508847200
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-Dependent Protein Kinase (PKA)


(Mus musculus (mouse))
BDBM14029
PNG
((R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXA...)
Show SMILES [H][C@@]1(CC[C@@]([H])(CC1)C(=O)Nc1ccncc1)[C@@H](C)N |r,wU:4.4,1.18,17.20,wD:4.8,1.0,(1.92,.41,;1.06,-.86,;-.27,-1.63,;-1.61,-.86,;-1.61,.68,;-1.61,2.22,;-.27,1.45,;1.06,.68,;-2.94,1.45,;-2.94,2.99,;-4.27,.68,;-5.61,1.45,;-5.61,2.99,;-6.94,3.76,;-8.28,2.99,;-8.28,1.45,;-6.94,.68,;2.6,-.86,;3.37,.47,;3.37,-2.2,)|
Show InChI InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11-,12-/m1/s1
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>5.00E+3>-30.8n/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)


Article DOI: 10.1074/jbc.M508847200
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%