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PDB code 1Q8T

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 catalytic subunit alpha

  (342/350 = 98%)
(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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PubMed
>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
BindingDB Entry DOI: 10.7270/Q2JQ0Z80
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-dependent protein kinase catalytic subunit beta

  (323/350 = 92%)
(RAT)
BDBM86729
PNG
((R)-(+)-trans-4-(1-aminoethyl)-N-(4-pyridyl)cycloh...)
Show SMILES C[C@@H](N)[C@H]1CC[C@@H](CC1)C(=O)Nc1ccncc1 |r,wU:6.9,wD:3.2,1.1,(4.6,-3.38,;4.87,-1.86,;6.32,-1.34,;3.69,-.87,;2.92,.46,;1.38,.46,;.61,-.87,;1.38,-2.21,;2.92,-2.21,;-.93,-.87,;-1.7,.46,;-1.7,-2.21,;-3.24,-2.21,;-4.01,-3.54,;-5.55,-3.54,;-6.32,-2.21,;-5.55,-.87,;-4.01,-.87,)|
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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>1.00E+4n/an/an/an/an/an/an/an/a



Temple University

Curated by PDSP Ki Database




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


Article DOI: 10.1124/jpet.105.097303
BindingDB Entry DOI: 10.7270/Q2PN9464
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-dependent protein kinase catalytic subunit alpha [L49I,V123M,E127D,Q181K,T183A]

  (345/350 = 99%)
(Bos taurus (bovine))
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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n/an/a 6.00E+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)


Article DOI: 10.1074/jbc.M512374200
BindingDB Entry DOI: 10.7270/Q2PG1PZV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-dependent protein kinase catalytic subunit alpha [L49I,Q181K,T183A]

  (347/350 > 99%)
(Bos taurus (bovine))
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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n/an/a 6.00E+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)


Article DOI: 10.1074/jbc.M512374200
BindingDB Entry DOI: 10.7270/Q2PG1PZV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-dependent protein kinase catalytic subunit alpha [T183A]

  (349/350 > 99%)
(Bos taurus (bovine))
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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n/an/a 9.00E+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)


Article DOI: 10.1074/jbc.M512374200
BindingDB Entry DOI: 10.7270/Q2PG1PZV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-dependent protein kinase catalytic subunit alpha [Q181K,T183A]

  (348/350 > 99%)
(Bos taurus (bovine))
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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n/an/a 9.00E+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)


Article DOI: 10.1074/jbc.M512374200
BindingDB Entry DOI: 10.7270/Q2PG1PZV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-dependent protein kinase catalytic subunit alpha [L49I,T183A]

  (348/350 > 99%)
(Bos taurus (bovine))
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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n/an/a 1.20E+4n/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)


Article DOI: 10.1074/jbc.M512374200
BindingDB Entry DOI: 10.7270/Q2PG1PZV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-dependent protein kinase catalytic subunit alpha [E127D]

  (349/350 > 99%)
(Bos taurus (bovine))
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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n/an/a 1.60E+4n/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)


Article DOI: 10.1074/jbc.M512374200
BindingDB Entry DOI: 10.7270/Q2PG1PZV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-dependent protein kinase catalytic subunit alpha [L49I,V123M,Q181K,T183A]

  (346/350 = 99%)
(Bos taurus (bovine))
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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n/an/a 1.80E+4n/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)


Article DOI: 10.1074/jbc.M512374200
BindingDB Entry DOI: 10.7270/Q2PG1PZV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-dependent protein kinase catalytic subunit alpha [V123M,Q181K,T183A]

  (347/350 > 99%)
(Bos taurus (bovine))
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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n/an/a 2.50E+4n/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)


Article DOI: 10.1074/jbc.M512374200
BindingDB Entry DOI: 10.7270/Q2PG1PZV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-dependent protein kinase catalytic subunit alpha [L49I]

  (349/350 > 99%)
(Bos taurus (bovine))
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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n/an/a 2.80E+4n/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)


Article DOI: 10.1074/jbc.M512374200
BindingDB Entry DOI: 10.7270/Q2PG1PZV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-dependent protein kinase catalytic subunit alpha [V123M,T183A]

  (348/350 > 99%)
(Bos taurus (bovine))
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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n/an/a 3.10E+4n/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)


Article DOI: 10.1074/jbc.M512374200
BindingDB Entry DOI: 10.7270/Q2PG1PZV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-dependent protein kinase catalytic subunit alpha

  (350/350 = 100%)
(Bos taurus (bovine))
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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Article
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n/an/a 4.20E+4n/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)


Article DOI: 10.1074/jbc.M512374200
BindingDB Entry DOI: 10.7270/Q2PG1PZV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-dependent protein kinase catalytic subunit alpha [V123M]

  (349/350 > 99%)
(Bos taurus (bovine))
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
PDB
MMDB

UniProtKB/SwissProt

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

Patents


Similars

PDB
Article
PubMed
n/an/a 6.00E+4n/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)


Article DOI: 10.1074/jbc.M512374200
BindingDB Entry DOI: 10.7270/Q2PG1PZV
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