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Compile Data Set for Download or QSAR

Found 362 hits with Last Name = 'hardy' and Initial = 't'   
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
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM15131
PNG
(5-indazolyl pyridine 3 | 5-{5-[(2S)-2-amino-3-(1H-...)
Show SMILES Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)c1 |r|
Show InChI InChI=1S/C24H23N5O/c1-15-22-10-16(6-7-24(22)29-28-15)17-9-20(13-26-11-17)30-14-19(25)8-18-12-27-23-5-3-2-4-21(18)23/h2-7,9-13,19,27H,8,14,25H2,1H3,(H,28,29)/t19-/m0/s1
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n/an/a 0.5n/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)


Article DOI: 10.1016/j.jmb.2007.01.004
BindingDB Entry DOI: 10.7270/Q29Z934H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50307954
PNG
(4-((4-Chlorobenzyloxy)methyl)-1-(7H-pyrrolo[2,3-d]...)
Show SMILES NC1(COCc2ccc(Cl)cc2)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C19H22ClN5O/c20-15-3-1-14(2-4-15)11-26-12-19(21)6-9-25(10-7-19)18-16-5-8-22-17(16)23-13-24-18/h1-5,8,13H,6-7,9-12,21H2,(H,22,23,24)
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n/an/a 0.590n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKB in human U87MG cells assessed as GSK3beta phosphorylation by ELISA


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50237622
PNG
(4-(4-Chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4...)
Show SMILES NC1(Cc2ccc(Cl)cc2)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)
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n/an/a 0.660n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKB in human U87MG cells assessed as GSK3beta phosphorylation by ELISA


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50401628
PNG
(CHEMBL2203840)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@H]3CCNC3)n2)ncc1-c1cnn(C)c1 |r|
Show InChI InChI=1S/C19H21N9O/c1-21-15-5-17(24-9-14(15)12-7-25-28(2)11-12)26-18-10-23-16(6-20)19(27-18)29-13-3-4-22-8-13/h5,7,9-11,13,22H,3-4,8H2,1-2H3,(H2,21,24,26,27)/t13-/m0/s1
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n/an/a<1n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH as substrate after 1 hr by microfluidic assay in presence of ATP


J Med Chem 55: 10229-40 (2012)


Article DOI: 10.1021/jm3012933
BindingDB Entry DOI: 10.7270/Q2N87BZM
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50401627
PNG
(CHEMBL2203844)
Show SMILES COc1cc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)n2)ncc1-c1cnn(C)c1 |r|
Show InChI InChI=1S/C19H20N8O2/c1-27-11-12(7-24-27)14-9-23-17(5-16(14)28-2)25-18-10-22-15(6-20)19(26-18)29-13-3-4-21-8-13/h5,7,9-11,13,21H,3-4,8H2,1-2H3,(H,23,25,26)/t13-/m1/s1
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n/an/a<1n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH as substrate after 1 hr by microfluidic assay in presence of ATP


J Med Chem 55: 10229-40 (2012)


Article DOI: 10.1021/jm3012933
BindingDB Entry DOI: 10.7270/Q2N87BZM
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50401629
PNG
(CHEMBL2203839)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)n2)ncc1-c1cnn(C)c1 |r|
Show InChI InChI=1S/C19H21N9O/c1-21-15-5-17(24-9-14(15)12-7-25-28(2)11-12)26-18-10-23-16(6-20)19(27-18)29-13-3-4-22-8-13/h5,7,9-11,13,22H,3-4,8H2,1-2H3,(H2,21,24,26,27)/t13-/m1/s1
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n/an/a<1n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH as substrate after 1 hr by microfluidic assay in presence of ATP


J Med Chem 55: 10229-40 (2012)


Article DOI: 10.1021/jm3012933
BindingDB Entry DOI: 10.7270/Q2N87BZM
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM328995
PNG
(1137478-47-7 | US9663503, Compound Y-154)
Show SMILES COCC#Cc1cnc(Nc2cnc(cn2)C#N)cc1NC[C@@H]1CNCCO1 |r|
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n/an/a 1n/an/an/an/an/an/a



Cancer Research Technology Limited

US Patent




US Patent US9663503 (2017)


BindingDB Entry DOI: 10.7270/Q2T43W7G
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM328993
PNG
(5-[[4-[[(2R)-morpholin-2-yl]methylamino]-5-(triflu...)
Show SMILES FC(F)(F)c1cnc(Nc2cnc(cn2)C#N)cc1NC[C@H]1CNCCO1 |r|
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n/an/a 1.40n/an/an/an/an/an/a



Cancer Research Technology Limited

US Patent




US Patent US9663503 (2017)


BindingDB Entry DOI: 10.7270/Q2T43W7G
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50307955
PNG
(4-(2,4-Dichlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimid...)
Show SMILES NC1(Cc2ccc(Cl)cc2Cl)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H19Cl2N5/c19-13-2-1-12(15(20)9-13)10-18(21)4-7-25(8-5-18)17-14-3-6-22-16(14)23-11-24-17/h1-3,6,9,11H,4-5,7-8,10,21H2,(H,22,23,24)
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n/an/a 1.90n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKB in human PC3M cells assessed as GSK3beta phosphorylation by ELISA


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM328996
PNG
(1137477-07-6 | US9663503, Compound Y-081)
Show SMILES COC(=O)c1cnc(Nc2cnc(cn2)C#N)cc1NCC1CNCCO1
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n/an/a 2n/an/an/an/an/an/a



Cancer Research Technology Limited

US Patent




US Patent US9663503 (2017)


BindingDB Entry DOI: 10.7270/Q2T43W7G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM328997
PNG
(1137478-45-5 | US9663503, Compound Y-152)
Show SMILES Cn1cc(cn1)-c1cnc(Nc2cnc(cn2)C#N)cc1NC[C@@H]1CNCCO1 |r|
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Cancer Research Technology Limited

US Patent




US Patent US9663503 (2017)


BindingDB Entry DOI: 10.7270/Q2T43W7G
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM328998
PNG
(1137478-52-4 | US9663503, Compound Y-158)
Show SMILES CC(C)(O)C#Cc1cnc(Nc2cnc(cn2)C#N)cc1NC[C@H]1CNCCO1 |r|
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n/an/a 2n/an/an/an/an/an/a



Cancer Research Technology Limited

US Patent




US Patent US9663503 (2017)


BindingDB Entry DOI: 10.7270/Q2T43W7G
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM328994
PNG
(5-[[4-[[(2S)-morpholin-2-yl]methylamino]-5-(triflu...)
Show SMILES FC(F)(F)c1cnc(Nc2cnc(cn2)C#N)cc1NC[C@@H]1CNCCO1 |r|
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n/an/a 2.10n/an/an/an/an/an/a



Cancer Research Technology Limited

US Patent




US Patent US9663503 (2017)


BindingDB Entry DOI: 10.7270/Q2T43W7G
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50307942
PNG
(4-Amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyr...)
Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)NCc1ccc(Cl)cc1
Show InChI InChI=1S/C19H21ClN6O/c20-14-3-1-13(2-4-14)11-23-18(27)19(21)6-9-26(10-7-19)17-15-5-8-22-16(15)24-12-25-17/h1-5,8,12H,6-7,9-11,21H2,(H,23,27)(H,22,24,25)
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n/an/a 2.20n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKBbeta by radiometric filter binding assay


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50401632
PNG
(CHEMBL2204590)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1C#CC(C)(C)O |r|
Show InChI InChI=1S/C21H27N7O2/c1-14(13-28(5)6)30-20-17(10-22)24-12-19(27-20)26-18-9-16(23-4)15(11-25-18)7-8-21(2,3)29/h9,11-12,14,29H,13H2,1-6H3,(H2,23,25,26,27)/t14-/m1/s1
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n/an/a 2.90n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH as substrate after 1 hr by microfluidic assay in presence of ATP


J Med Chem 55: 10229-40 (2012)


Article DOI: 10.1021/jm3012933
BindingDB Entry DOI: 10.7270/Q2N87BZM
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50376061
PNG
(CHEMBL409503)
Show SMILES NCC1(Cc2ccc(Cl)cc2)CCN(CC1)c1ncnc2nc[nH]c12
Show InChI InChI=1S/C18H21ClN6/c19-14-3-1-13(2-4-14)9-18(10-20)5-7-25(8-6-18)17-15-16(22-11-21-15)23-12-24-17/h1-4,11-12H,5-10,20H2,(H,21,22,23,24)
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n/an/a 3n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKBbeta recombinant by radiometric filter binding assay


J Med Chem 51: 2147-57 (2008)


Article DOI: 10.1021/jm701437d
BindingDB Entry DOI: 10.7270/Q2X63NV8
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50237622
PNG
(4-(4-Chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4...)
Show SMILES NC1(Cc2ccc(Cl)cc2)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)
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n/an/a 3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKB in human PC3M cells assessed as GSK3beta phosphorylation by ELISA


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50401617
PNG
(CHEMBL2204592 | US9403797, PAPC-A-02)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1-c1cnn(C)c1 |r|
Show InChI InChI=1S/C20H25N9O/c1-13(11-28(3)4)30-20-17(7-21)23-10-19(27-20)26-18-6-16(22-2)15(9-24-18)14-8-25-29(5)12-14/h6,8-10,12-13H,11H2,1-5H3,(H2,22,24,26,27)/t13-/m1/s1
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n/an/a 3.10n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH as substrate after 1 hr by microfluidic assay in presence of ATP


J Med Chem 55: 10229-40 (2012)


Article DOI: 10.1021/jm3012933
BindingDB Entry DOI: 10.7270/Q2N87BZM
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50401615
PNG
(CHEMBL2203842)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@H]3CCN(C)C3)n2)ncc1-c1cnn(C)c1 |r|
Show InChI InChI=1S/C20H23N9O/c1-22-16-6-18(24-9-15(16)13-8-25-29(3)11-13)26-19-10-23-17(7-21)20(27-19)30-14-4-5-28(2)12-14/h6,8-11,14H,4-5,12H2,1-3H3,(H2,22,24,26,27)/t14-/m0/s1
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Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH as substrate after 1 hr by microfluidic assay in presence of ATP


J Med Chem 55: 10229-40 (2012)


Article DOI: 10.1021/jm3012933
BindingDB Entry DOI: 10.7270/Q2N87BZM
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50307956
PNG
(4-Amino-N-(2,4-dichlorobenzyl)-1-(7H-pyrrolo[2,3-d...)
Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)NCc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C19H20Cl2N6O/c20-13-2-1-12(15(21)9-13)10-24-18(28)19(22)4-7-27(8-5-19)17-14-3-6-23-16(14)25-11-26-17/h1-3,6,9,11H,4-5,7-8,10,22H2,(H,24,28)(H,23,25,26)
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n/an/a 3.80n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKB in human PC3M cells assessed as GSK3beta phosphorylation by ELISA


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50307957
PNG
(4-Amino-N-(4-chloro-2-fluorobenzyl)-1-(7H-pyrrolo[...)
Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)NCc1ccc(Cl)cc1F
Show InChI InChI=1S/C19H20ClFN6O/c20-13-2-1-12(15(21)9-13)10-24-18(28)19(22)4-7-27(8-5-19)17-14-3-6-23-16(14)25-11-26-17/h1-3,6,9,11H,4-5,7-8,10,22H2,(H,24,28)(H,23,25,26)
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n/an/a 4n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKBbeta by radiometric filter binding assay


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM328999
PNG
(1137478-38-6 | US9663503, Compound Y-147)
Show SMILES COc1ccc(cc1)-c1cnc(Nc2cnc(cn2)C#N)cc1NC[C@H]1CNCCO1 |r|
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n/an/a 4n/an/an/an/an/an/a



Cancer Research Technology Limited

US Patent




US Patent US9663503 (2017)


BindingDB Entry DOI: 10.7270/Q2T43W7G
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM329000
PNG
(1137478-46-6 | US9663503, Compound Y-153)
Show SMILES CC(C)(O)C#Cc1cnc(Nc2cnc(cn2)C#N)cc1NC[C@@H]1CNCCO1 |r|
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Cancer Research Technology Limited

US Patent




US Patent US9663503 (2017)


BindingDB Entry DOI: 10.7270/Q2T43W7G
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50307975
PNG
(4-Amino-N-(4-chlorobenzyl)-N-methyl-1-(7H-pyrrolo[...)
Show SMILES CN(Cc1ccc(Cl)cc1)C(=O)C1(N)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C20H23ClN6O/c1-26(12-14-2-4-15(21)5-3-14)19(28)20(22)7-10-27(11-8-20)18-16-6-9-23-17(16)24-13-25-18/h2-6,9,13H,7-8,10-12,22H2,1H3,(H,23,24,25)
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n/an/a 4.20n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKB in human PC3M cells assessed as GSK3beta phosphorylation by ELISA


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50401616
PNG
(CHEMBL2203841)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@@H]3CCN(C)C3)n2)ncc1-c1cnn(C)c1 |r|
Show InChI InChI=1S/C20H23N9O/c1-22-16-6-18(24-9-15(16)13-8-25-29(3)11-13)26-19-10-23-17(7-21)20(27-19)30-14-4-5-28(2)12-14/h6,8-11,14H,4-5,12H2,1-3H3,(H2,22,24,26,27)/t14-/m1/s1
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n/an/a 4.40n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH as substrate after 1 hr by microfluidic assay in presence of ATP


J Med Chem 55: 10229-40 (2012)


Article DOI: 10.1021/jm3012933
BindingDB Entry DOI: 10.7270/Q2N87BZM
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50307956
PNG
(4-Amino-N-(2,4-dichlorobenzyl)-1-(7H-pyrrolo[2,3-d...)
Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)NCc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C19H20Cl2N6O/c20-13-2-1-12(15(21)9-13)10-24-18(28)19(22)4-7-27(8-5-19)17-14-3-6-23-16(14)25-11-26-17/h1-3,6,9,11H,4-5,7-8,10,22H2,(H,24,28)(H,23,25,26)
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n/an/a 4.90n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKBbeta by radiometric filter binding assay


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50376067
PNG
(CHEMBL260000)
Show SMILES NCC1(Cc2ccc(Cl)cc2)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C19H22ClN5/c20-15-3-1-14(2-4-15)11-19(12-21)6-9-25(10-7-19)18-16-5-8-22-17(16)23-13-24-18/h1-5,8,13H,6-7,9-12,21H2,(H,22,23,24)
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n/an/a 5n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKBbeta recombinant by radiometric filter binding assay


J Med Chem 51: 2147-57 (2008)


Article DOI: 10.1021/jm701437d
BindingDB Entry DOI: 10.7270/Q2X63NV8
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50307958
PNG
(4-Amino-N-(4-chlorobenzyl)-1-(8-oxo-8,9-dihydro-7H...)
Show SMILES NC1(CCN(CC1)c1ncnc2[nH]c(=O)[nH]c12)C(=O)NCc1ccc(Cl)cc1
Show InChI InChI=1S/C18H20ClN7O2/c19-12-3-1-11(2-4-12)9-21-16(27)18(20)5-7-26(8-6-18)15-13-14(22-10-23-15)25-17(28)24-13/h1-4,10H,5-9,20H2,(H,21,27)(H2,22,23,24,25,28)
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n/an/a 5n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKBbeta by radiometric filter binding assay


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM329001
PNG
(1137478-48-8 | US9663503, Compound Y-155)
Show SMILES COC(C)(C)C#Cc1cnc(Nc2cnc(cn2)C#N)cc1NC[C@@H]1CNCCO1 |r|
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n/an/a 5n/an/an/an/an/an/a



Cancer Research Technology Limited

US Patent




US Patent US9663503 (2017)


BindingDB Entry DOI: 10.7270/Q2T43W7G
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50401623
PNG
(CHEMBL2203848)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)n2)ncc1C(=O)OC |r|
Show InChI InChI=1S/C17H19N7O3/c1-19-12-5-14(22-8-11(12)17(25)26-2)23-15-9-21-13(6-18)16(24-15)27-10-3-4-20-7-10/h5,8-10,20H,3-4,7H2,1-2H3,(H2,19,22,23,24)/t10-/m1/s1
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n/an/a 5.40n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH as substrate after 1 hr by microfluidic assay in presence of ATP


J Med Chem 55: 10229-40 (2012)


Article DOI: 10.1021/jm3012933
BindingDB Entry DOI: 10.7270/Q2N87BZM
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50307959
PNG
(4-(4-Chlorobenzyl)-1-(1H-pyrrolo[2,3-b]pyridin-4-y...)
Show SMILES NC1(Cc2ccc(Cl)cc2)CCN(CC1)c1ccnc2[nH]ccc12
Show InChI InChI=1S/C19H21ClN4/c20-15-3-1-14(2-4-15)13-19(21)7-11-24(12-8-19)17-6-10-23-18-16(17)5-9-22-18/h1-6,9-10H,7-8,11-13,21H2,(H,22,23)
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n/an/a 5.5n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKBbeta by radiometric filter binding assay


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50307960
PNG
(4-Amino-N-(3,4-dichlorobenzyl)-1-(7H-pyrrolo[2,3-d...)
Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)NCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H20Cl2N6O/c20-14-2-1-12(9-15(14)21)10-24-18(28)19(22)4-7-27(8-5-19)17-13-3-6-23-16(13)25-11-26-17/h1-3,6,9,11H,4-5,7-8,10,22H2,(H,24,28)(H,23,25,26)
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n/an/a 5.70n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKBbeta by radiometric filter binding assay


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50237622
PNG
(4-(4-Chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4...)
Show SMILES NC1(Cc2ccc(Cl)cc2)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)
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n/an/a 6n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKBbeta recombinant by radiometric filter binding assay


J Med Chem 51: 2147-57 (2008)


Article DOI: 10.1021/jm701437d
BindingDB Entry DOI: 10.7270/Q2X63NV8
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50237622
PNG
(4-(4-Chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4...)
Show SMILES NC1(Cc2ccc(Cl)cc2)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)
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n/an/a 6n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKBbeta by radiometric filter binding assay


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50359807
PNG
(CHEMBL1928705)
Show SMILES C[C@H](CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N |r|
Show InChI InChI=1S/C19H19ClN6O/c1-12(11-26(2)3)27-19-16(8-21)22-10-18(25-19)24-17-7-13-5-4-6-15(20)14(13)9-23-17/h4-7,9-10,12H,11H2,1-3H3,(H,23,24,25)/t12-/m1/s1
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n/an/a 6.10n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH as substrate after 1 hr by microfluidic assay in presence of ATP


J Med Chem 55: 10229-40 (2012)


Article DOI: 10.1021/jm3012933
BindingDB Entry DOI: 10.7270/Q2N87BZM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50401626
PNG
(CHEMBL2203845)
Show SMILES COc1cc(Nc2cnc(C#N)c(O[C@@H]3CCN(C)C3)n2)ncc1-c1cnn(C)c1 |r|
Show InChI InChI=1S/C20H22N8O2/c1-27-5-4-14(12-27)30-20-16(7-21)22-10-19(26-20)25-18-6-17(29-3)15(9-23-18)13-8-24-28(2)11-13/h6,8-11,14H,4-5,12H2,1-3H3,(H,23,25,26)/t14-/m1/s1
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n/an/a 6.30n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH as substrate after 1 hr by microfluidic assay in presence of ATP


J Med Chem 55: 10229-40 (2012)


Article DOI: 10.1021/jm3012933
BindingDB Entry DOI: 10.7270/Q2N87BZM
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50307945
PNG
(4-(4-tert-Butylbenzyl)-1-(1H-pyrazolo[3,4-b]pyridi...)
Show SMILES CC(C)(C)c1ccc(CC2(N)CCN(CC2)c2ccnc3[nH]ncc23)cc1
Show InChI InChI=1S/C22H29N5/c1-21(2,3)17-6-4-16(5-7-17)14-22(23)9-12-27(13-10-22)19-8-11-24-20-18(19)15-25-26-20/h4-8,11,15H,9-10,12-14,23H2,1-3H3,(H,24,25,26)
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n/an/a 6.5n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKB in human U87MG cells assessed as GSK3beta phosphorylation by ELISA


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50376060
PNG
(CHEMBL407504)
Show SMILES NC1(CCN(CC1)c1ncnc2nc[nH]c12)c1ccc(Cl)cc1
Show InChI InChI=1S/C16H17ClN6/c17-12-3-1-11(2-4-12)16(18)5-7-23(8-6-16)15-13-14(20-9-19-13)21-10-22-15/h1-4,9-10H,5-8,18H2,(H,19,20,21,22)
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n/an/a 7n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKBbeta recombinant by radiometric filter binding assay


J Med Chem 51: 2147-57 (2008)


Article DOI: 10.1021/jm701437d
BindingDB Entry DOI: 10.7270/Q2X63NV8
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50376059
PNG
(CHEMBL259998)
Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H18ClN5/c18-13-3-1-12(2-4-13)17(19)6-9-23(10-7-17)16-14-5-8-20-15(14)21-11-22-16/h1-5,8,11H,6-7,9-10,19H2,(H,20,21,22)
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n/an/a 7n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKBbeta recombinant by radiometric filter binding assay


J Med Chem 51: 2147-57 (2008)


Article DOI: 10.1021/jm701437d
BindingDB Entry DOI: 10.7270/Q2X63NV8
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50307962
PNG
(4-Amino-N-(3-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyr...)
Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)NCc1cccc(Cl)c1
Show InChI InChI=1S/C19H21ClN6O/c20-14-3-1-2-13(10-14)11-23-18(27)19(21)5-8-26(9-6-19)17-15-4-7-22-16(15)24-12-25-17/h1-4,7,10,12H,5-6,8-9,11,21H2,(H,23,27)(H,22,24,25)
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n/an/a 7n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKBbeta by radiometric filter binding assay


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50307961
PNG
(4-(Naphthalen-2-ylmethyl)-1-(7H-pyrrolo[2,3-d]pyri...)
Show SMILES NC1(Cc2ccc3ccccc3c2)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C22H23N5/c23-22(14-16-5-6-17-3-1-2-4-18(17)13-16)8-11-27(12-9-22)21-19-7-10-24-20(19)25-15-26-21/h1-7,10,13,15H,8-9,11-12,14,23H2,(H,24,25,26)
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Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKBbeta by radiometric filter binding assay


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50401624
PNG
(CHEMBL2203847)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1C(=O)OC |r|
Show InChI InChI=1S/C18H23N7O3/c1-11(10-25(3)4)28-17-14(7-19)21-9-16(24-17)23-15-6-13(20-2)12(8-22-15)18(26)27-5/h6,8-9,11H,10H2,1-5H3,(H2,20,22,23,24)/t11-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH as substrate after 1 hr by microfluidic assay in presence of ATP


J Med Chem 55: 10229-40 (2012)


Article DOI: 10.1021/jm3012933
BindingDB Entry DOI: 10.7270/Q2N87BZM
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50307966
PNG
(4-Amino-N-(4-chlorobenzyl)-1-(1H-pyrrolo[2,3-b]pyr...)
Show SMILES NC1(CCN(CC1)c1ccnc2[nH]ccc12)C(=O)NCc1ccc(Cl)cc1
Show InChI InChI=1S/C20H22ClN5O/c21-15-3-1-14(2-4-15)13-25-19(27)20(22)7-11-26(12-8-20)17-6-10-24-18-16(17)5-9-23-18/h1-6,9-10H,7-8,11-13,22H2,(H,23,24)(H,25,27)
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n/an/a 7.20n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKB in human U87MG cells assessed as GSK3beta phosphorylation by ELISA


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50401614
PNG
(CHEMBL2203843 | US9403797, PAPC-A-01)
Show SMILES COc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1-c1cnn(C)c1 |r|
Show InChI InChI=1S/C20H24N8O2/c1-13(11-27(2)3)30-20-16(7-21)22-10-19(26-20)25-18-6-17(29-5)15(9-23-18)14-8-24-28(4)12-14/h6,8-10,12-13H,11H2,1-5H3,(H,23,25,26)/t13-/m1/s1
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n/an/a 7.70n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH as substrate after 1 hr by microfluidic assay in presence of ATP


J Med Chem 55: 10229-40 (2012)


Article DOI: 10.1021/jm3012933
BindingDB Entry DOI: 10.7270/Q2N87BZM
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50307954
PNG
(4-((4-Chlorobenzyloxy)methyl)-1-(7H-pyrrolo[2,3-d]...)
Show SMILES NC1(COCc2ccc(Cl)cc2)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C19H22ClN5O/c20-15-3-1-14(2-4-15)11-26-12-19(21)6-9-25(10-7-19)18-16-5-8-22-17(16)23-13-24-18/h1-5,8,13H,6-7,9-12,21H2,(H,22,23,24)
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n/an/a 8n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKBbeta by radiometric filter binding assay


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50307963
PNG
(4-Amino-N-(2-chloro-4-fluorobenzyl)-1-(7H-pyrrolo[...)
Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)NCc1ccc(F)cc1Cl
Show InChI InChI=1S/C19H20ClFN6O/c20-15-9-13(21)2-1-12(15)10-24-18(28)19(22)4-7-27(8-5-19)17-14-3-6-23-16(14)25-11-26-17/h1-3,6,9,11H,4-5,7-8,10,22H2,(H,24,28)(H,23,25,26)
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n/an/a 8n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKBbeta by radiometric filter binding assay


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50376063
PNG
(CHEMBL406863)
Show SMILES NCC1(CCN(CC1)c1ncnc2[nH]ccc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)18(11-20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)
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n/an/a 8n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKBbeta recombinant by radiometric filter binding assay


J Med Chem 51: 2147-57 (2008)


Article DOI: 10.1021/jm701437d
BindingDB Entry DOI: 10.7270/Q2X63NV8
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50307955
PNG
(4-(2,4-Dichlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimid...)
Show SMILES NC1(Cc2ccc(Cl)cc2Cl)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H19Cl2N5/c19-13-2-1-12(15(20)9-13)10-18(21)4-7-25(8-5-18)17-14-3-6-22-16(14)23-11-24-17/h1-3,6,9,11H,4-5,7-8,10,21H2,(H,22,23,24)
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n/an/a 8.5n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKBbeta by radiometric filter binding assay


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50401622
PNG
(CHEMBL2204583)
Show SMILES COC(=O)c1cnc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)n2)cc1N(C)C |r|
Show InChI InChI=1S/C18H21N7O3/c1-25(2)14-6-15(22-9-12(14)18(26)27-3)23-16-10-21-13(7-19)17(24-16)28-11-4-5-20-8-11/h6,9-11,20H,4-5,8H2,1-3H3,(H,22,23,24)/t11-/m1/s1
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n/an/a 8.80n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH as substrate after 1 hr by microfluidic assay in presence of ATP


J Med Chem 55: 10229-40 (2012)


Article DOI: 10.1021/jm3012933
BindingDB Entry DOI: 10.7270/Q2N87BZM
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM16230
PNG
((4-chlorophenyl)[4-(9H-purin-6-yl)phenyl]methanami...)
Show SMILES NC(c1ccc(Cl)cc1)c1ccc(cc1)-c1ncnc2nc[nH]c12
Show InChI InChI=1S/C18H14ClN5/c19-14-7-5-12(6-8-14)15(20)11-1-3-13(4-2-11)16-17-18(23-9-21-16)24-10-22-17/h1-10,15H,20H2,(H,21,22,23,24)
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n/an/a 9n/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)


Article DOI: 10.1021/jm0700924
BindingDB Entry DOI: 10.7270/Q2M32T1C
More data for this
Ligand-Target Pair
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