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PubMed code 23082860

Compile data set for download or QSAR
Found 69 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
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50401627
PNG
(CHEMBL2203844)
Show SMILES COc1cc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)n2)ncc1-c1cnn(C)c1
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)
BDBM50401628
PNG
(CHEMBL2203840)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@H]3CCNC3)n2)ncc1-c1cnn(C)c1
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)
BDBM50401629
PNG
(CHEMBL2203839)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)n2)ncc1-c1cnn(C)c1
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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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)
BDBM50401632
PNG
(CHEMBL2204590)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1C#CC(C)(C)O
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 Chk1


(Homo sapiens)
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
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)
BDBM50401615
PNG
(CHEMBL2203842)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@H]3CCN(C)C3)n2)ncc1-c1cnn(C)c1
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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n/an/a 3.40n/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 Chk1


(Homo sapiens)
BDBM50401616
PNG
(CHEMBL2203841)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@@H]3CCN(C)C3)n2)ncc1-c1cnn(C)c1
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 Chk1


(Homo sapiens)
BDBM50401623
PNG
(CHEMBL2203848)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)n2)ncc1C(=O)OC
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 Chk1


(Homo sapiens)
BDBM50359807
PNG
(CHEMBL1928705)
Show SMILES C[C@H](CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N
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)
BDBM50401626
PNG
(CHEMBL2203845)
Show SMILES COc1cc(Nc2cnc(C#N)c(O[C@@H]3CCN(C)C3)n2)ncc1-c1cnn(C)c1
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
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50401624
PNG
(CHEMBL2203847)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1C(=O)OC
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
Serine/threonine-protein kinase Chk1


(Homo sapiens)
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
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 Chk1


(Homo sapiens)
BDBM50401622
PNG
(CHEMBL2204583)
Show SMILES COC(=O)c1cnc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)n2)cc1N(C)C
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 Chk1


(Homo sapiens)
BDBM50401619
PNG
(CHEMBL2204588)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1C1CC1
Show InChI InChI=1S/C19H25N7O/c1-12(11-26(3)4)27-19-16(8-20)22-10-18(25-19)24-17-7-15(21-2)14(9-23-17)13-5-6-13/h7,9-10,12-13H,5-6,11H2,1-4H3,(H2,21,23,24,25)/t12-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA


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)
BDBM50401618
PNG
(CHEMBL2204589)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1C#C
Show InChI InChI=1S/C18H21N7O/c1-6-13-9-22-16(7-14(13)20-3)23-17-10-21-15(8-19)18(24-17)26-12(2)11-25(4)5/h1,7,9-10,12H,11H2,2-5H3,(H2,20,22,23,24)/t12-/m1/s1
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n/an/a 11n/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)
BDBM50401634
PNG
(CHEMBL2203300)
Show SMILES COC(=O)c1cnc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)n2)cc1SC
Show InChI InChI=1S/C17H18N6O3S/c1-25-17(24)11-8-21-14(5-13(11)27-2)22-15-9-20-12(6-18)16(23-15)26-10-3-4-19-7-10/h5,8-10,19H,3-4,7H2,1-2H3,(H,21,22,23)/t10-/m1/s1
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n/an/a 18n/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)
BDBM50401621
PNG
(CHEMBL2204586)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1Cl
Show InChI InChI=1S/C16H20ClN7O/c1-10(9-24(3)4)25-16-13(6-18)20-8-15(23-16)22-14-5-12(19-2)11(17)7-21-14/h5,7-8,10H,9H2,1-4H3,(H2,19,21,22,23)/t10-/m1/s1
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n/an/a 20n/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)
BDBM50359819
PNG
(CHEMBL1928692)
Show SMILES COC(=O)c1cnc(Nc2cnc(cn2)C#N)cc1NCC1CCNCC1
Show InChI InChI=1S/C18H21N7O2/c1-27-18(26)14-10-24-16(25-17-11-21-13(7-19)9-23-17)6-15(14)22-8-12-2-4-20-5-3-12/h6,9-12,20H,2-5,8H2,1H3,(H2,22,23,24,25)
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n/an/a 21n/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 (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50401620
PNG
(CHEMBL2204587)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1C(F)(F)F
Show InChI InChI=1S/C17H20F3N7O/c1-10(9-27(3)4)28-16-13(6-21)23-8-15(26-16)25-14-5-12(22-2)11(7-24-14)17(18,19)20/h5,7-8,10H,9H2,1-4H3,(H2,22,24,25,26)/t10-/m1/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
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50401619
PNG
(CHEMBL2204588)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1C1CC1
Show InChI InChI=1S/C19H25N7O/c1-12(11-26(3)4)27-19-16(8-20)22-10-18(25-19)24-17-7-15(21-2)14(9-23-17)13-5-6-13/h7,9-10,12-13H,5-6,11H2,1-4H3,(H2,21,23,24,25)/t12-/m1/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
Serine/threonine-protein kinase Chk1


(Homo sapiens)
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
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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Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA


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)
BDBM50401621
PNG
(CHEMBL2204586)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1Cl
Show InChI InChI=1S/C16H20ClN7O/c1-10(9-24(3)4)25-16-13(6-18)20-8-15(23-16)22-14-5-12(19-2)11(17)7-21-14/h5,7-8,10H,9H2,1-4H3,(H2,19,21,22,23)/t10-/m1/s1
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Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA


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)
BDBM50401625
PNG
(CHEMBL2203846)
Show SMILES CSc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1-c1cnn(C)c1
Show InChI InChI=1S/C20H24N8OS/c1-13(11-27(2)3)29-20-16(7-21)22-10-19(26-20)25-18-6-17(30-5)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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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)
BDBM50401623
PNG
(CHEMBL2203848)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)n2)ncc1C(=O)OC
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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Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA


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)
BDBM50401620
PNG
(CHEMBL2204587)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1C(F)(F)F
Show InChI InChI=1S/C17H20F3N7O/c1-10(9-27(3)4)28-16-13(6-21)23-8-15(26-16)25-14-5-12(22-2)11(7-24-14)17(18,19)20/h5,7-8,10H,9H2,1-4H3,(H2,22,24,25,26)/t10-/m1/s1
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Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA


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)
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
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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Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA


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)
BDBM50401627
PNG
(CHEMBL2203844)
Show SMILES COc1cc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)n2)ncc1-c1cnn(C)c1
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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Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA


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)
BDBM50401631
PNG
(CHEMBL2204591)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1-c1cccc(F)c1
Show InChI InChI=1S/C22H24FN7O/c1-14(13-30(3)4)31-22-19(10-24)26-12-21(29-22)28-20-9-18(25-2)17(11-27-20)15-6-5-7-16(23)8-15/h5-9,11-12,14H,13H2,1-4H3,(H2,25,27,28,29)/t14-/m1/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
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50401624
PNG
(CHEMBL2203847)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1C(=O)OC
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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Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA


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)
BDBM50401618
PNG
(CHEMBL2204589)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1C#C
Show InChI InChI=1S/C18H21N7O/c1-6-13-9-22-16(7-14(13)20-3)23-17-10-21-15(8-19)18(24-17)26-12(2)11-25(4)5/h1,7,9-10,12H,11H2,2-5H3,(H2,20,22,23,24)/t12-/m1/s1
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Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA


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)
BDBM50401635
PNG
(CHEMBL2204584)
Show SMILES COC(=O)c1cnc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)n2)cc1OC
Show InChI InChI=1S/C17H18N6O4/c1-25-13-5-14(21-8-11(13)17(24)26-2)22-15-9-20-12(6-18)16(23-15)27-10-3-4-19-7-10/h5,8-10,19H,3-4,7H2,1-2H3,(H,21,22,23)/t10-/m1/s1
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n/an/a 47n/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)
BDBM50359807
PNG
(CHEMBL1928705)
Show SMILES C[C@H](CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N
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 55n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA


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)
BDBM50401626
PNG
(CHEMBL2203845)
Show SMILES COc1cc(Nc2cnc(C#N)c(O[C@@H]3CCN(C)C3)n2)ncc1-c1cnn(C)c1
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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Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA


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)
BDBM50401632
PNG
(CHEMBL2204590)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1C#CC(C)(C)O
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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Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA


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)
BDBM50401633
PNG
(CHEMBL2204585)
Show SMILES CNc1ccnc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)c1
Show InChI InChI=1S/C16H21N7O/c1-11(10-23(3)4)24-16-13(8-17)20-9-15(22-16)21-14-7-12(18-2)5-6-19-14/h5-7,9,11H,10H2,1-4H3,(H2,18,19,21,22)/t11-/m1/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
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50401625
PNG
(CHEMBL2203846)
Show SMILES CSc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1-c1cnn(C)c1
Show InChI InChI=1S/C20H24N8OS/c1-13(11-27(2)3)29-20-16(7-21)22-10-19(26-20)25-18-6-17(30-5)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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Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA


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)
BDBM50401616
PNG
(CHEMBL2203841)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@@H]3CCN(C)C3)n2)ncc1-c1cnn(C)c1
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 110n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA


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)
BDBM50401631
PNG
(CHEMBL2204591)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1-c1cccc(F)c1
Show InChI InChI=1S/C22H24FN7O/c1-14(13-30(3)4)31-22-19(10-24)26-12-21(29-22)28-20-9-18(25-2)17(11-27-20)15-6-5-7-16(23)8-15/h5-9,11-12,14H,13H2,1-4H3,(H2,25,27,28,29)/t14-/m1/s1
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n/an/a 125n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA


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)
BDBM50401633
PNG
(CHEMBL2204585)
Show SMILES CNc1ccnc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)c1
Show InChI InChI=1S/C16H21N7O/c1-11(10-23(3)4)24-16-13(8-17)20-9-15(22-16)21-14-7-12(18-2)5-6-19-14/h5-7,9,11H,10H2,1-4H3,(H2,18,19,21,22)/t11-/m1/s1
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n/an/a 126n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA


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)
BDBM50401615
PNG
(CHEMBL2203842)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@H]3CCN(C)C3)n2)ncc1-c1cnn(C)c1
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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n/an/a 135n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA


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)
BDBM50401630
PNG
(CHEMBL2203838)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@@H](C)CN(C)C)n2)ncc1-c1cnn(C)c1
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-/m0/s1
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n/an/a 169n/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)
BDBM50401622
PNG
(CHEMBL2204583)
Show SMILES COC(=O)c1cnc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)n2)cc1N(C)C
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 200n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA


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)
BDBM50401628
PNG
(CHEMBL2203840)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@H]3CCNC3)n2)ncc1-c1cnn(C)c1
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 210n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA


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)
BDBM50401629
PNG
(CHEMBL2203839)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)n2)ncc1-c1cnn(C)c1
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 210n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA


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)
BDBM50401634
PNG
(CHEMBL2203300)
Show SMILES COC(=O)c1cnc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)n2)cc1SC
Show InChI InChI=1S/C17H18N6O3S/c1-25-17(24)11-8-21-14(5-13(11)27-2)22-15-9-20-12(6-18)16(23-15)26-10-3-4-19-7-10/h5,8-10,19H,3-4,7H2,1-2H3,(H,21,22,23)/t10-/m1/s1
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n/an/a 390n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA


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)
BDBM50359819
PNG
(CHEMBL1928692)
Show SMILES COC(=O)c1cnc(Nc2cnc(cn2)C#N)cc1NCC1CCNCC1
Show InChI InChI=1S/C18H21N7O2/c1-27-18(26)14-10-24-16(25-17-11-21-13(7-19)9-23-17)6-15(14)22-8-12-2-4-20-5-3-12/h6,9-12,20H,2-5,8H2,1H3,(H2,22,23,24,25)
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n/an/a 825n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA


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 (docked)
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50401621
PNG
(CHEMBL2204586)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1Cl
Show InChI InChI=1S/C16H20ClN7O/c1-10(9-24(3)4)25-16-13(6-18)20-8-15(23-16)22-14-5-12(19-2)11(17)7-21-14/h5,7-8,10H,9H2,1-4H3,(H2,19,21,22,23)/t10-/m1/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG overexpressed in HEK cells


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
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50401620
PNG
(CHEMBL2204587)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1C(F)(F)F
Show InChI InChI=1S/C17H20F3N7O/c1-10(9-27(3)4)28-16-13(6-21)23-8-15(26-16)25-14-5-12(22-2)11(7-24-14)17(18,19)20/h5,7-8,10H,9H2,1-4H3,(H2,22,24,25,26)/t10-/m1/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG overexpressed in HEK cells


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)
BDBM50401635
PNG
(CHEMBL2204584)
Show SMILES COC(=O)c1cnc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)n2)cc1OC
Show InChI InChI=1S/C17H18N6O4/c1-25-13-5-14(21-8-11(13)17(24)26-2)22-15-9-20-12(6-18)16(23-15)27-10-3-4-19-7-10/h5,8-10,19H,3-4,7H2,1-2H3,(H,21,22,23)/t10-/m1/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA


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)
BDBM50401630
PNG
(CHEMBL2203838)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@@H](C)CN(C)C)n2)ncc1-c1cnn(C)c1
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-/m0/s1
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n/an/a 2.20E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA


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 CHK2


(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
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 3.20E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK2 using Biotin- KKKVSRSGLYRSPSMPENLNRPR as substrate after 30 mins by DELFIA 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
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50401624
PNG
(CHEMBL2203847)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1C(=O)OC
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 5.00E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG overexpressed in HEK cells


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
Voltage-gated potassium channel


(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
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 5.00E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG overexpressed in HEK cells


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
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50359807
PNG
(CHEMBL1928705)
Show SMILES C[C@H](CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N
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 5.00E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG overexpressed in HEK cells


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
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50401619
PNG
(CHEMBL2204588)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1C1CC1
Show InChI InChI=1S/C19H25N7O/c1-12(11-26(3)4)27-19-16(8-20)22-10-18(25-19)24-17-7-15(21-2)14(9-23-17)13-5-6-13/h7,9-10,12-13H,5-6,11H2,1-4H3,(H2,21,23,24,25)/t12-/m1/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG overexpressed in HEK cells


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
Cyclin-dependent kinase 1


(Homo sapiens (human))
BDBM50359807
PNG
(CHEMBL1928705)
Show SMILES C[C@H](CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N
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 7.50E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CDK1


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
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50401625
PNG
(CHEMBL2203846)
Show SMILES CSc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1-c1cnn(C)c1
Show InChI InChI=1S/C20H24N8OS/c1-13(11-27(2)3)29-20-16(7-21)22-10-19(26-20)25-18-6-17(30-5)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 8.00E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG overexpressed in HEK cells


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
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50401618
PNG
(CHEMBL2204589)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1C#C
Show InChI InChI=1S/C18H21N7O/c1-6-13-9-22-16(7-14(13)20-3)23-17-10-21-15(8-19)18(24-17)26-12(2)11-25(4)5/h1,7,9-10,12H,11H2,2-5H3,(H2,20,22,23,24)/t12-/m1/s1
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n/an/a 8.00E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG overexpressed in HEK cells


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 CHK2


(Homo sapiens (Human))
BDBM50359819
PNG
(CHEMBL1928692)
Show SMILES COC(=O)c1cnc(Nc2cnc(cn2)C#N)cc1NCC1CCNCC1
Show InChI InChI=1S/C18H21N7O2/c1-27-18(26)14-10-24-16(25-17-11-21-13(7-19)9-23-17)6-15(14)22-8-12-2-4-20-5-3-12/h6,9-12,20H,2-5,8H2,1H3,(H2,22,23,24,25)
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n/an/a 9.60E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK2 using Biotin- KKKVSRSGLYRSPSMPENLNRPR as substrate after 30 mins by DELFIA 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
Cyclin-dependent kinase 1


(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
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 1.00E+4n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CDK1


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
Cyclin-dependent kinase 1


(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
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>1.00E+4n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CDK1


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 CHK2


(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
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>1.00E+4n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK2 using Biotin- KKKVSRSGLYRSPSMPENLNRPR as substrate after 30 mins by DELFIA 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
Voltage-gated potassium channel


(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
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 1.20E+4n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG overexpressed in HEK cells


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
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50401623
PNG
(CHEMBL2203848)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)n2)ncc1C(=O)OC
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 1.60E+4n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG overexpressed in HEK cells


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
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50401626
PNG
(CHEMBL2203845)
Show SMILES COc1cc(Nc2cnc(C#N)c(O[C@@H]3CCN(C)C3)n2)ncc1-c1cnn(C)c1
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 1.60E+4n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG overexpressed in HEK cells


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
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50401615
PNG
(CHEMBL2203842)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@H]3CCN(C)C3)n2)ncc1-c1cnn(C)c1
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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n/an/a 1.90E+4n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG overexpressed in HEK cells


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
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50401616
PNG
(CHEMBL2203841)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@@H]3CCN(C)C3)n2)ncc1-c1cnn(C)c1
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 2.40E+4n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG overexpressed in HEK cells


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
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50401622
PNG
(CHEMBL2204583)
Show SMILES COC(=O)c1cnc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)n2)cc1N(C)C
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 3.00E+4n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG overexpressed in HEK cells


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
Cyclin-dependent kinase 1


(Homo sapiens (human))
BDBM50359819
PNG
(CHEMBL1928692)
Show SMILES COC(=O)c1cnc(Nc2cnc(cn2)C#N)cc1NCC1CCNCC1
Show InChI InChI=1S/C18H21N7O2/c1-27-18(26)14-10-24-16(25-17-11-21-13(7-19)9-23-17)6-15(14)22-8-12-2-4-20-5-3-12/h6,9-12,20H,2-5,8H2,1H3,(H2,22,23,24,25)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CDK1


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
* indicates data uncertainty>20%