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Compile Data Set for Download or QSAR

Found 21 hits Enz. Inhib. hit(s) with all data for entry = 947   
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
Glycogen synthase kinase-3 beta


(Porcine)
BDBM7440
PNG
(2,4,6-Trimethyl-N-(3-oxo-1,2,3,6-tetrahydro-2,4,6-...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)NCc1nc2C(=O)NCc2c2c3ccccc3[nH]c12
Show InChI InChI=1S/C23H22N4O3S/c1-12-8-13(2)22(14(3)9-12)31(29,30)25-11-18-21-19(15-6-4-5-7-17(15)26-21)16-10-24-23(28)20(16)27-18/h4-9,25-26H,10-11H2,1-3H3,(H,24,28)
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n/an/a 1.50E+3n/an/an/an/a7.530



CNRS



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem 13: 2263-83 (2005)


Article DOI: 10.1016/j.bmc.2004.12.045
BindingDB Entry DOI: 10.7270/Q2VQ30VZ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Porcine)
BDBM7435
PNG
(5-Aminomethyl-1,2-dihydro-6H-2,4,6-triazacyclopent...)
Show SMILES NCc1nc2C(=O)NCc2c2c3ccccc3[nH]c12
Show InChI InChI=1S/C14H12N4O/c15-5-10-13-11(7-3-1-2-4-9(7)17-13)8-6-16-14(19)12(8)18-10/h1-4,17H,5-6,15H2,(H,16,19)
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n/an/a 5.50E+3n/an/an/an/a7.530



CNRS



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem 13: 2263-83 (2005)


Article DOI: 10.1016/j.bmc.2004.12.045
BindingDB Entry DOI: 10.7270/Q2VQ30VZ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Porcine)
BDBM7438
PNG
(10-[2-(dimethylamino)ethyl]-8-methyl-4,7,10-triaza...)
Show SMILES CN(C)CCn1c2ccccc2c2c3CNC(=O)c3nc(C)c12
Show InChI InChI=1S/C18H20N4O/c1-11-17-15(13-10-19-18(23)16(13)20-11)12-6-4-5-7-14(12)22(17)9-8-21(2)3/h4-7H,8-10H2,1-3H3,(H,19,23)
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n/an/a 7.00E+3n/an/an/an/a7.530



CNRS



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem 13: 2263-83 (2005)


Article DOI: 10.1016/j.bmc.2004.12.045
BindingDB Entry DOI: 10.7270/Q2VQ30VZ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Porcine)
BDBM7439
PNG
(2-(dimethylamino)-N-({5-oxo-4,7,10-triazatetracycl...)
Show SMILES CN(C)CC(=O)NCc1nc2C(=O)NCc2c2c3ccccc3[nH]c12
Show InChI InChI=1S/C18H19N5O2/c1-23(2)9-14(24)19-8-13-17-15(10-5-3-4-6-12(10)21-17)11-7-20-18(25)16(11)22-13/h3-6,21H,7-9H2,1-2H3,(H,19,24)(H,20,25)
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n/an/a 8.00E+3n/an/an/an/a7.530



CNRS



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem 13: 2263-83 (2005)


Article DOI: 10.1016/j.bmc.2004.12.045
BindingDB Entry DOI: 10.7270/Q2VQ30VZ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Porcine)
BDBM7436
PNG
(5-Methyl-1,2-dihydro-6H-2,4,6-triaza-cyclopenta[c]...)
Show SMILES Cc1nc2C(=O)NCc2c2c3ccccc3[nH]c12
Show InChI InChI=1S/C14H11N3O/c1-7-12-11(8-4-2-3-5-10(8)17-12)9-6-15-14(18)13(9)16-7/h2-5,17H,6H2,1H3,(H,15,18)
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n/an/a>1.00E+4n/an/an/an/a7.530



CNRS



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem 13: 2263-83 (2005)


Article DOI: 10.1016/j.bmc.2004.12.045
BindingDB Entry DOI: 10.7270/Q2VQ30VZ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Porcine)
BDBM7437
PNG
(2-(2-Dimethylaminoethyl)-5-methyl-1,2-di-hydro-6H-...)
Show SMILES CN(C)CCN1Cc2c(nc(C)c3[nH]c4ccccc4c23)C1=O
Show InChI InChI=1S/C18H20N4O/c1-11-16-15(12-6-4-5-7-14(12)20-16)13-10-22(9-8-21(2)3)18(23)17(13)19-11/h4-7,20H,8-10H2,1-3H3
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CNRS



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem 13: 2263-83 (2005)


Article DOI: 10.1016/j.bmc.2004.12.045
BindingDB Entry DOI: 10.7270/Q2VQ30VZ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Porcine)
BDBM7441
PNG
(8-chloro-2,4-dimethyl-1,3-dioxo-5-{[2-(trimethylsi...)
Show SMILES CN1C(=O)c2c(C1=O)c(C#N)c1c3cc(Cl)ccc3n(COCC[Si](C)(C)C)c1c2C
Show InChI InChI=1S/C23H24ClN3O3Si/c1-13-18-20(23(29)26(2)22(18)28)16(11-25)19-15-10-14(24)6-7-17(15)27(21(13)19)12-30-8-9-31(3,4)5/h6-7,10H,8-9,12H2,1-5H3
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n/an/a>1.00E+4n/an/an/an/a7.530



CNRS



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem 13: 2263-83 (2005)


Article DOI: 10.1016/j.bmc.2004.12.045
BindingDB Entry DOI: 10.7270/Q2VQ30VZ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Porcine)
BDBM7442
PNG
(2,4-dimethyl-1,3-dioxo-5-{[2-(trimethylsilyl)ethox...)
Show SMILES CN1C(=O)c2c(C1=O)c(C#N)c1c3ccccc3n(COCC[Si](C)(C)C)c1c2C
Show InChI InChI=1S/C23H25N3O3Si/c1-14-18-20(23(28)25(2)22(18)27)16(12-24)19-15-8-6-7-9-17(15)26(21(14)19)13-29-10-11-30(3,4)5/h6-9H,10-11,13H2,1-5H3
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n/an/a>1.00E+4n/an/an/an/a7.530



CNRS



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem 13: 2263-83 (2005)


Article DOI: 10.1016/j.bmc.2004.12.045
BindingDB Entry DOI: 10.7270/Q2VQ30VZ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Porcine)
BDBM7443
PNG
(10-(aminomethyl)-2,4-dimethyl-5-{[2-(trimethylsily...)
Show SMILES CN1C(=O)c2c(C1=O)c(CN)c1c3ccccc3n(COCC[Si](C)(C)C)c1c2C
Show InChI InChI=1S/C23H29N3O3Si/c1-14-18-20(23(28)25(2)22(18)27)16(12-24)19-15-8-6-7-9-17(15)26(21(14)19)13-29-10-11-30(3,4)5/h6-9H,10-13,24H2,1-5H3
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n/an/a>1.00E+4n/an/an/an/a7.530



CNRS



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem 13: 2263-83 (2005)


Article DOI: 10.1016/j.bmc.2004.12.045
BindingDB Entry DOI: 10.7270/Q2VQ30VZ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Porcine)
BDBM7444
PNG
(10-(aminomethyl)-2-benzyl-4-methyl-5-{[2-(trimethy...)
Show SMILES Cc1c2C(=O)N(Cc3ccccc3)C(=O)c2c(CN)c2c3ccccc3n(COCC[Si](C)(C)C)c12
Show InChI InChI=1S/C29H33N3O3Si/c1-19-24-26(29(34)31(28(24)33)17-20-10-6-5-7-11-20)22(16-30)25-21-12-8-9-13-23(21)32(27(19)25)18-35-14-15-36(2,3)4/h5-13H,14-18,30H2,1-4H3
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n/an/a>1.00E+4n/an/an/an/a7.530



CNRS



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem 13: 2263-83 (2005)


Article DOI: 10.1016/j.bmc.2004.12.045
BindingDB Entry DOI: 10.7270/Q2VQ30VZ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Porcine)
BDBM7445
PNG
(N-[(2,4-dimethyl-1,3-dioxo-5-{[2-(trimethylsilyl)e...)
Show SMILES CN(C)CC(=O)NCc1c2C(=O)N(C)C(=O)c2c(C)c2n(COCC[Si](C)(C)C)c3ccccc3c12
Show InChI InChI=1S/C27H36N4O4Si/c1-17-22-24(27(34)30(4)26(22)33)19(14-28-21(32)15-29(2)3)23-18-10-8-9-11-20(18)31(25(17)23)16-35-12-13-36(5,6)7/h8-11H,12-16H2,1-7H3,(H,28,32)
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n/an/a>1.00E+4n/an/an/an/a7.530



CNRS



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem 13: 2263-83 (2005)


Article DOI: 10.1016/j.bmc.2004.12.045
BindingDB Entry DOI: 10.7270/Q2VQ30VZ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Porcine)
BDBM7446
PNG
(N-[(2-benzyl-4-methyl-1,3-dioxo-5-{[2-(trimethylsi...)
Show SMILES CN(C)CC(=O)NCc1c2C(=O)N(Cc3ccccc3)C(=O)c2c(C)c2n(COCC[Si](C)(C)C)c3ccccc3c12
Show InChI InChI=1S/C33H40N4O4Si/c1-22-28-30(33(40)36(32(28)39)19-23-12-8-7-9-13-23)25(18-34-27(38)20-35(2)3)29-24-14-10-11-15-26(24)37(31(22)29)21-41-16-17-42(4,5)6/h7-15H,16-21H2,1-6H3,(H,34,38)
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n/an/a>1.00E+4n/an/an/an/a7.530



CNRS



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem 13: 2263-83 (2005)


Article DOI: 10.1016/j.bmc.2004.12.045
BindingDB Entry DOI: 10.7270/Q2VQ30VZ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Porcine)
BDBM7447
PNG
(N-[(2,4-dimethyl-1,3-dioxo-5-{[2-(trimethylsilyl)e...)
Show SMILES CN(C)CCC(=O)NCc1c2C(=O)N(C)C(=O)c2c(C)c2n(COCC[Si](C)(C)C)c3ccccc3c12
Show InChI InChI=1S/C28H38N4O4Si/c1-18-23-25(28(35)31(4)27(23)34)20(16-29-22(33)12-13-30(2)3)24-19-10-8-9-11-21(19)32(26(18)24)17-36-14-15-37(5,6)7/h8-11H,12-17H2,1-7H3,(H,29,33)
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n/an/a>1.00E+4n/an/an/an/a7.530



CNRS



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem 13: 2263-83 (2005)


Article DOI: 10.1016/j.bmc.2004.12.045
BindingDB Entry DOI: 10.7270/Q2VQ30VZ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Porcine)
BDBM7448
PNG
(N-[(2-benzyl-4-methyl-1,3-dioxo-5-{[2-(trimethylsi...)
Show SMILES CN(C)CCC(=O)NCc1c2C(=O)N(Cc3ccccc3)C(=O)c2c(C)c2n(COCC[Si](C)(C)C)c3ccccc3c12
Show InChI InChI=1S/C34H42N4O4Si/c1-23-29-31(34(41)37(33(29)40)21-24-12-8-7-9-13-24)26(20-35-28(39)16-17-36(2)3)30-25-14-10-11-15-27(25)38(32(23)30)22-42-18-19-43(4,5)6/h7-15H,16-22H2,1-6H3,(H,35,39)
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n/an/a>1.00E+4n/an/an/an/a7.530



CNRS



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem 13: 2263-83 (2005)


Article DOI: 10.1016/j.bmc.2004.12.045
BindingDB Entry DOI: 10.7270/Q2VQ30VZ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Porcine)
BDBM7449
PNG
(pyrrolocarbazole deriv. 27a | {[({2,4-dimethyl-1,3...)
Show SMILES CN1C(=O)c2c(C1=O)c(CNC(=O)C[NH+](C)C)c1c3ccccc3[nH]c1c2C
Show InChI InChI=1S/C21H22N4O3/c1-11-16-18(21(28)25(4)20(16)27)13(9-22-15(26)10-24(2)3)17-12-7-5-6-8-14(12)23-19(11)17/h5-8,23H,9-10H2,1-4H3,(H,22,26)/p+1
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CNRS



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem 13: 2263-83 (2005)


Article DOI: 10.1016/j.bmc.2004.12.045
BindingDB Entry DOI: 10.7270/Q2VQ30VZ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Porcine)
BDBM7450
PNG
(pyrrolocarbazole deriv. 27b | {[({2-benzyl-4-methy...)
Show SMILES C[NH+](C)CC(=O)NCc1c2C(=O)N(Cc3ccccc3)C(=O)c2c(C)c2[nH]c3ccccc3c12
Show InChI InChI=1S/C27H26N4O3/c1-16-22-24(27(34)31(26(22)33)14-17-9-5-4-6-10-17)19(13-28-21(32)15-30(2)3)23-18-11-7-8-12-20(18)29-25(16)23/h4-12,29H,13-15H2,1-3H3,(H,28,32)/p+1
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CNRS



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem 13: 2263-83 (2005)


Article DOI: 10.1016/j.bmc.2004.12.045
BindingDB Entry DOI: 10.7270/Q2VQ30VZ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Porcine)
BDBM7434
PNG
(2-Benzyl-5-phenyl-1,2-dihydro-6H-2,4,6-triazacyclo...)
Show SMILES O=C1N(Cc2ccccc2)Cc2c1nc(-c1ccccc1)c1[nH]c3ccccc3c21
Show InChI InChI=1S/C26H19N3O/c30-26-24-20(16-29(26)15-17-9-3-1-4-10-17)22-19-13-7-8-14-21(19)27-25(22)23(28-24)18-11-5-2-6-12-18/h1-14,27H,15-16H2
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n/an/a>1.00E+4n/an/an/an/a7.530



CNRS



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem 13: 2263-83 (2005)


Article DOI: 10.1016/j.bmc.2004.12.045
BindingDB Entry DOI: 10.7270/Q2VQ30VZ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Porcine)
BDBM7433
PNG
(2-[2-(dimethylamino)ethyl]-5-methyl-6-{[2-(trimeth...)
Show SMILES CN(C)CCN1C(=O)c2cc(C)c3n(COCC[Si](C)(C)C)c4ccccc4c3c2C1=O
Show InChI InChI=1S/C25H33N3O3Si/c1-17-15-19-22(25(30)27(24(19)29)12-11-26(2)3)21-18-9-7-8-10-20(18)28(23(17)21)16-31-13-14-32(4,5)6/h7-10,15H,11-14,16H2,1-6H3
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n/an/a>1.00E+4n/an/an/an/a7.530



CNRS



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem 13: 2263-83 (2005)


Article DOI: 10.1016/j.bmc.2004.12.045
BindingDB Entry DOI: 10.7270/Q2VQ30VZ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Porcine)
BDBM7430
PNG
(5-Methyl-6-(2-trimethylsilanyl-ethoxymethyl)-1,2-d...)
Show SMILES Cc1cc2C(=O)NCc2c2c3ccccc3n(COCC[Si](C)(C)C)c12
Show InChI InChI=1S/C21H26N2O2Si/c1-14-11-16-17(12-22-21(16)24)19-15-7-5-6-8-18(15)23(20(14)19)13-25-9-10-26(2,3)4/h5-8,11H,9-10,12-13H2,1-4H3,(H,22,24)
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n/an/a>1.00E+4n/an/an/an/a7.530



CNRS



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem 13: 2263-83 (2005)


Article DOI: 10.1016/j.bmc.2004.12.045
BindingDB Entry DOI: 10.7270/Q2VQ30VZ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Porcine)
BDBM7431
PNG
(5-Methyl-1,2-dihydro-6H-pyrrolo[3,4-c]carbazol-3-o...)
Show SMILES Cc1cc2C(=O)NCc2c2c1[nH]c1ccccc21
Show InChI InChI=1S/C15H12N2O/c1-8-6-10-11(7-16-15(10)18)13-9-4-2-3-5-12(9)17-14(8)13/h2-6,17H,7H2,1H3,(H,16,18)
PDB

UniProtKB/TrEMBL

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UniChem

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n/an/a>1.00E+4n/an/an/an/a7.530



CNRS



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem 13: 2263-83 (2005)


Article DOI: 10.1016/j.bmc.2004.12.045
BindingDB Entry DOI: 10.7270/Q2VQ30VZ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Porcine)
BDBM7432
PNG
(2-(2-Dimethylaminoethyl)-1-imino-5-methyl-6-(2-tri...)
Show SMILES CN(C)CCN1C(=N)c2c(cc(C)c3n(COCC[Si](C)(C)C)c4ccccc4c23)C1=O
Show InChI InChI=1S/C25H34N4O2Si/c1-17-15-19-22(24(26)28(25(19)30)12-11-27(2)3)21-18-9-7-8-10-20(18)29(23(17)21)16-31-13-14-32(4,5)6/h7-10,15,26H,11-14,16H2,1-6H3
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a>1.00E+4n/an/an/an/a7.530



CNRS



Assay Description
Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...


Bioorg Med Chem 13: 2263-83 (2005)


Article DOI: 10.1016/j.bmc.2004.12.045
BindingDB Entry DOI: 10.7270/Q2VQ30VZ
More data for this
Ligand-Target Pair