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Compile Data Set for Download or QSAR

Found 383 hits with Last Name = 'boxall' and Initial = 'kj'   
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)
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<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)

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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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)

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)

More data for this
Ligand-Target Pair
Aurora kinase B/Inner centromere protein


(Homo sapiens (Human))
BDBM50443493
PNG
(CHEMBL3087777)
Show SMILES CC(=O)N[C@@H]1CCN(C1)c1c(Cl)cnc2nc([nH]c12)-c1cn(C)nc1C
Show InChI InChI=1S/C17H20ClN7O/c1-9-12(8-24(3)23-9)16-21-14-15(13(18)6-19-17(14)22-16)25-5-4-11(7-25)20-10(2)26/h6,8,11H,4-5,7H2,1-3H3,(H,20,26)(H,19,21,22)/t11-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of full-length aurora-B (unknown origin) using 5FAMLRRASLG-CONH2 as substrate after 60 mins


J Med Chem 56: 9122-35 (2013)

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)

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)

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)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50443493
PNG
(CHEMBL3087777)
Show SMILES CC(=O)N[C@@H]1CCN(C1)c1c(Cl)cnc2nc([nH]c12)-c1cn(C)nc1C
Show InChI InChI=1S/C17H20ClN7O/c1-9-12(8-24(3)23-9)16-21-14-15(13(18)6-19-17(14)22-16)25-5-4-11(7-25)20-10(2)26/h6,8,11H,4-5,7H2,1-3H3,(H,20,26)(H,19,21,22)/t11-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal HIS-tagged aurora-A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins


J Med Chem 56: 9122-35 (2013)

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)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50443508
PNG
(CHEMBL3087781)
Show SMILES CN(C[C@H]1CCCN(C1)c1c(Cl)cnc2nc([nH]c12)-c1cn(C)nc1C)S(C)(=O)=O
Show InChI InChI=1S/C19H26ClN7O2S/c1-12-14(11-25(2)24-12)18-22-16-17(15(20)8-21-19(16)23-18)27-7-5-6-13(10-27)9-26(3)30(4,28)29/h8,11,13H,5-7,9-10H2,1-4H3,(H,21,22,23)/t13-/m1/s1
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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 N-terminal HIS-tagged aurora-A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins


J Med Chem 56: 9122-35 (2013)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50443510
PNG
(CHEMBL3087779)
Show SMILES Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCC[C@H](CNS(C)(=O)=O)C3)c2[nH]1
Show InChI InChI=1S/C18H24ClN7O2S/c1-11-13(10-25(2)24-11)17-22-15-16(14(19)8-20-18(15)23-17)26-6-4-5-12(9-26)7-21-29(3,27)28/h8,10,12,21H,4-7,9H2,1-3H3,(H,20,22,23)/t12-/m1/s1
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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 N-terminal HIS-tagged aurora-A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins


J Med Chem 56: 9122-35 (2013)

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)

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)

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)

More data for this
Ligand-Target Pair
Aurora kinase B/Inner centromere protein


(Homo sapiens (Human))
BDBM50443492
PNG
(CHEMBL3087778)
Show SMILES CC(=O)NC[C@@H]1CCN(C1)c1c(Cl)cnc2nc([nH]c12)-c1cn(C)nc1C
Show InChI InChI=1S/C18H22ClN7O/c1-10-13(9-25(3)24-10)17-22-15-16(14(19)7-21-18(15)23-17)26-5-4-12(8-26)6-20-11(2)27/h7,9,12H,4-6,8H2,1-3H3,(H,20,27)(H,21,22,23)/t12-/m0/s1
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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 full-length aurora-B (unknown origin) using 5FAMLRRASLG-CONH2 as substrate after 60 mins


J Med Chem 56: 9122-35 (2013)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 5B (KDM5Flag-5B-FL)


(Homo sapiens (Human))
BDBM50153099
PNG
(CHEMBL3775814)
Show SMILES O=c1[nH]cnc2c(nccc12)-n1cc(CCN2CCC(CC2)c2ccc(cc2)C#N)cn1
Show InChI InChI=1S/C24H23N7O/c25-13-17-1-3-19(4-2-17)20-7-11-30(12-8-20)10-6-18-14-29-31(15-18)23-22-21(5-9-26-23)24(32)28-16-27-22/h1-5,9,14-16,20H,6-8,10-12H2,(H,27,28,32)
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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 KDM5B (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins...


Citation and Details
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)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50443509
PNG
(CHEMBL3087780)
Show SMILES Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCC[C@@H](CNS(C)(=O)=O)C3)c2[nH]1
Show InChI InChI=1S/C18H24ClN7O2S/c1-11-13(10-25(2)24-11)17-22-15-16(14(19)8-20-18(15)23-17)26-6-4-5-12(9-26)7-21-29(3,27)28/h8,10,12,21H,4-7,9H2,1-3H3,(H,20,22,23)/t12-/m0/s1
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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 N-terminal HIS-tagged aurora-A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins


J Med Chem 56: 9122-35 (2013)

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)

More data for this
Ligand-Target Pair
Aurora kinase B/Inner centromere protein


(Homo sapiens (Human))
BDBM50443510
PNG
(CHEMBL3087779)
Show SMILES Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCC[C@H](CNS(C)(=O)=O)C3)c2[nH]1
Show InChI InChI=1S/C18H24ClN7O2S/c1-11-13(10-25(2)24-11)17-22-15-16(14(19)8-20-18(15)23-17)26-6-4-5-12(9-26)7-21-29(3,27)28/h8,10,12,21H,4-7,9H2,1-3H3,(H,20,22,23)/t12-/m1/s1
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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 full-length aurora-B (unknown origin) using 5FAMLRRASLG-CONH2 as substrate after 60 mins


J Med Chem 56: 9122-35 (2013)

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)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50443492
PNG
(CHEMBL3087778)
Show SMILES CC(=O)NC[C@@H]1CCN(C1)c1c(Cl)cnc2nc([nH]c12)-c1cn(C)nc1C
Show InChI InChI=1S/C18H22ClN7O/c1-10-13(9-25(3)24-10)17-22-15-16(14(19)7-21-18(15)23-17)26-5-4-12(8-26)6-20-11(2)27/h7,9,12H,4-6,8H2,1-3H3,(H,20,27)(H,21,22,23)/t12-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal HIS-tagged aurora-A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins


J Med Chem 56: 9122-35 (2013)

More data for this
Ligand-Target Pair
Aurora kinase B/Inner centromere protein


(Homo sapiens (Human))
BDBM50443508
PNG
(CHEMBL3087781)
Show SMILES CN(C[C@H]1CCCN(C1)c1c(Cl)cnc2nc([nH]c12)-c1cn(C)nc1C)S(C)(=O)=O
Show InChI InChI=1S/C19H26ClN7O2S/c1-12-14(11-25(2)24-12)18-22-16-17(15(20)8-21-19(16)23-18)27-7-5-6-13(10-27)9-26(3)30(4,28)29/h8,11,13H,5-7,9-10H2,1-4H3,(H,21,22,23)/t13-/m1/s1
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n/an/a 9n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of full-length aurora-B (unknown origin) using 5FAMLRRASLG-CONH2 as substrate after 60 mins


J Med Chem 56: 9122-35 (2013)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 5B (KDM5Flag-5B-FL)


(Homo sapiens (Human))
BDBM50153161
PNG
(CHEMBL3775545)
Show SMILES COc1ccc(cc1)C1CCN(CCc2cnn(c2)-c2nccc3c2nc[nH]c3=O)CC1
Show InChI InChI=1S/C24H26N6O2/c1-32-20-4-2-18(3-5-20)19-8-12-29(13-9-19)11-7-17-14-28-30(15-17)23-22-21(6-10-25-23)24(31)27-16-26-22/h2-6,10,14-16,19H,7-9,11-13H2,1H3,(H,26,27,31)
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n/an/a 10n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of KDM5B (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins...


Citation and Details
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)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 5B (KDM5Flag-5B-FL)


(Homo sapiens (Human))
BDBM50153101
PNG
(CHEMBL3774665)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1CCN(CCc2cnn(c2)-c2nccc3c2nc[nH]c3=O)CC1
Show InChI InChI=1S/C24H26N6O3S/c1-34(32,33)20-4-2-18(3-5-20)19-8-12-29(13-9-19)11-7-17-14-28-30(15-17)23-22-21(6-10-25-23)24(31)27-16-26-22/h2-6,10,14-16,19H,7-9,11-13H2,1H3,(H,26,27,31)
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n/an/a 10n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of KDM5B (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins...


Citation and Details
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)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 5B (KDM5Flag-5B-FL)


(Homo sapiens (Human))
BDBM50151919
PNG
(CHEMBL3775121)
Show SMILES Fc1ccc(C2CCN(CCc3cnn(c3)-c3nccc4c3nc[nH]c4=O)CC2)c(F)c1
Show InChI InChI=1S/C23H22F2N6O/c24-17-1-2-18(20(25)11-17)16-5-9-30(10-6-16)8-4-15-12-29-31(13-15)22-21-19(3-7-26-22)23(32)28-14-27-21/h1-3,7,11-14,16H,4-6,8-10H2,(H,27,28,32)
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n/an/a 11n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of KDM6B (unknown origin) using biotin-H3K27me3 (21 to 44 residues) as substrate preincubated for 15 mins followed by substrate addition m...


Citation and Details
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5B (KDM5Flag-5B-FL)


(Homo sapiens (Human))
BDBM50153181
PNG
(CHEMBL3774692)
Show SMILES Nc1nc(cs1)-c1cc(ccn1)C(O)=O
Show InChI InChI=1S/C9H7N3O2S/c10-9-12-7(4-15-9)6-3-5(8(13)14)1-2-11-6/h1-4H,(H2,10,12)(H,13,14)
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n/an/a 12n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of KDM5B (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins...


Citation and Details
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5C


(Homo sapiens)
BDBM50153181
PNG
(CHEMBL3774692)
Show SMILES Nc1nc(cs1)-c1cc(ccn1)C(O)=O
Show InChI InChI=1S/C9H7N3O2S/c10-9-12-7(4-15-9)6-3-5(8(13)14)1-2-11-6/h1-4H,(H2,10,12)(H,13,14)
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n/an/a 12n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins...


Citation and Details
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5B (KDM5Flag-5B-FL)


(Homo sapiens (Human))
BDBM50152029
PNG
(CHEMBL3775899)
Show SMILES Clc1ccc(CC2CCN(CCc3cnn(c3)-c3nccc4c3nc[nH]c4=O)CC2)cc1
Show InChI InChI=1S/C24H25ClN6O/c25-20-3-1-17(2-4-20)13-18-6-10-30(11-7-18)12-8-19-14-29-31(15-19)23-22-21(5-9-26-23)24(32)28-16-27-22/h1-5,9,14-16,18H,6-8,10-13H2,(H,27,28,32)
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n/an/a 14n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of KDM5B (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins...


Citation and Details
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5B (KDM5Flag-5B-FL)


(Homo sapiens (Human))
BDBM50153092
PNG
(CHEMBL3775894)
Show SMILES Clc1cc(Cl)cc(c1)C1CCN(CCc2cnn(c2)-c2nccc3c2nc[nH]c3=O)CC1
Show InChI InChI=1S/C23H22Cl2N6O/c24-18-9-17(10-19(25)11-18)16-3-7-30(8-4-16)6-2-15-12-29-31(13-15)22-21-20(1-5-26-22)23(32)28-14-27-21/h1,5,9-14,16H,2-4,6-8H2,(H,27,28,32)
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n/an/a 14n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of KDM5B (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins...


Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50443499
PNG
(CHEMBL3087823)
Show SMILES Cc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc(cc3)C(=O)NC3CCC3)c2[nH]1
Show InChI InChI=1S/C22H21ClN6O2/c1-12-16(11-29(2)28-12)20-26-18-19(17(23)10-24-21(18)27-20)31-15-8-6-13(7-9-15)22(30)25-14-4-3-5-14/h6-11,14H,3-5H2,1-2H3,(H,25,30)(H,24,26,27)
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n/an/a 15n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal HIS-tagged aurora-A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins


J Med Chem 56: 9122-35 (2013)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 5B (KDM5Flag-5B-FL)


(Homo sapiens (Human))
BDBM50153075
PNG
(CHEMBL3774940)
Show SMILES Clc1ccc(CC2CCN(CCc3cnn(c3)-c3nccc4c3nc[nH]c4=O)CC2)cc1Cl
Show InChI InChI=1S/C24H24Cl2N6O/c25-20-2-1-17(12-21(20)26)11-16-4-8-31(9-5-16)10-6-18-13-30-32(14-18)23-22-19(3-7-27-23)24(33)29-15-28-22/h1-3,7,12-16H,4-6,8-11H2,(H,28,29,33)
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n/an/a 15n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of KDM5B (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins...


Citation and Details
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5B (KDM5Flag-5B-FL)


(Homo sapiens (Human))
BDBM50153076
PNG
(CHEMBL3775516)
Show SMILES FC(F)(F)c1ccc(CC2CCN(CCc3cnn(c3)-c3nccc4c3nc[nH]c4=O)CC2)cc1
Show InChI InChI=1S/C25H25F3N6O/c26-25(27,28)20-3-1-17(2-4-20)13-18-6-10-33(11-7-18)12-8-19-14-32-34(15-19)23-22-21(5-9-29-23)24(35)31-16-30-22/h1-5,9,14-16,18H,6-8,10-13H2,(H,30,31,35)
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n/an/a 15n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of KDM5B (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins...


Citation and Details
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5B (KDM5Flag-5B-FL)


(Homo sapiens (Human))
BDBM50153094
PNG
(CHEMBL3775277)
Show SMILES O=c1[nH]cnc2c(nccc12)-n1cc(CCN2CCC(CC2)c2ccncc2)cn1
Show InChI InChI=1S/C22H23N7O/c30-22-19-3-9-24-21(20(19)25-15-26-22)29-14-16(13-27-29)4-10-28-11-5-18(6-12-28)17-1-7-23-8-2-17/h1-3,7-9,13-15,18H,4-6,10-12H2,(H,25,26,30)
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The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of KDM5B (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins...


Citation and Details
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5B (KDM5Flag-5B-FL)


(Homo sapiens (Human))
BDBM50153073
PNG
(CHEMBL3775451)
Show SMILES O=c1[nH]cnc2c(nccc12)-n1cc(CCN2CCC(Cc3ccc4OCOc4c3)CC2)cn1
Show InChI InChI=1S/C25H26N6O3/c32-25-20-3-7-26-24(23(20)27-15-28-25)31-14-19(13-29-31)6-10-30-8-4-17(5-9-30)11-18-1-2-21-22(12-18)34-16-33-21/h1-3,7,12-15,17H,4-6,8-11,16H2,(H,27,28,32)
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n/an/a 16n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of KDM5B (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins...


Citation and Details
More data for this
Ligand-Target Pair
Aurora kinase B/Inner centromere protein


(Homo sapiens (Human))
BDBM50443509
PNG
(CHEMBL3087780)
Show SMILES Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCC[C@@H](CNS(C)(=O)=O)C3)c2[nH]1
Show InChI InChI=1S/C18H24ClN7O2S/c1-11-13(10-25(2)24-11)17-22-15-16(14(19)8-20-18(15)23-17)26-6-4-5-12(9-26)7-21-29(3,27)28/h8,10,12,21H,4-7,9H2,1-3H3,(H,20,22,23)/t12-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of full-length aurora-B (unknown origin) using 5FAMLRRASLG-CONH2 as substrate after 60 mins


J Med Chem 56: 9122-35 (2013)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 4B


(Homo sapiens)
BDBM50153092
PNG
(CHEMBL3775894)
Show SMILES Clc1cc(Cl)cc(c1)C1CCN(CCc2cnn(c2)-c2nccc3c2nc[nH]c3=O)CC1
Show InChI InChI=1S/C23H22Cl2N6O/c24-18-9-17(10-19(25)11-18)16-3-7-30(8-4-16)6-2-15-12-29-31(13-15)22-21-20(1-5-26-22)23(32)28-14-27-21/h1,5,9-14,16H,2-4,6-8H2,(H,27,28,32)
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n/an/a 17n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged KDM4B (1 to 500 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 as s...


Citation and Details
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5B (KDM5Flag-5B-FL)


(Homo sapiens (Human))
BDBM50153077
PNG
(CHEMBL3775040)
Show SMILES Fc1ccc(CC2CCN(CCc3cnn(c3)-c3nccc4c3nc[nH]c4=O)CC2)cc1
Show InChI InChI=1S/C24H25FN6O/c25-20-3-1-17(2-4-20)13-18-6-10-30(11-7-18)12-8-19-14-29-31(15-19)23-22-21(5-9-26-23)24(32)28-16-27-22/h1-5,9,14-16,18H,6-8,10-13H2,(H,27,28,32)
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n/an/a 17n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of KDM5B (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins...


Citation and Details
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5B (KDM5Flag-5B-FL)


(Homo sapiens (Human))
BDBM50151917
PNG
(CHEMBL3775548)
Show SMILES FC(F)(F)c1cccc(c1)C1CCN(CCc2cnn(c2)-c2nccc3c2nc[nH]c3=O)CC1
Show InChI InChI=1S/C24H23F3N6O/c25-24(26,27)19-3-1-2-18(12-19)17-6-10-32(11-7-17)9-5-16-13-31-33(14-16)22-21-20(4-8-28-22)23(34)30-15-29-21/h1-4,8,12-15,17H,5-7,9-11H2,(H,29,30,34)
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n/an/a 18n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of KDM6B (unknown origin) using biotin-H3K27me3 (21 to 44 residues) as substrate preincubated for 15 mins followed by substrate addition m...


Citation and Details
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5B (KDM5Flag-5B-FL)


(Homo sapiens (Human))
BDBM50153069
PNG
(CHEMBL3775953)
Show SMILES Fc1ccc(cc1)C1CCN(CCc2cnn(c2)-c2nccc3c2nc[nH]c3=O)CC1
Show InChI InChI=1S/C23H23FN6O/c24-19-3-1-17(2-4-19)18-7-11-29(12-8-18)10-6-16-13-28-30(14-16)22-21-20(5-9-25-22)23(31)27-15-26-21/h1-5,9,13-15,18H,6-8,10-12H2,(H,26,27,31)
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The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of KDM5B (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins...


Citation and Details
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)

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)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 5C


(Homo sapiens)
BDBM50153077
PNG
(CHEMBL3775040)
Show SMILES Fc1ccc(CC2CCN(CCc3cnn(c3)-c3nccc4c3nc[nH]c4=O)CC2)cc1
Show InChI InChI=1S/C24H25FN6O/c25-20-3-1-17(2-4-20)13-18-6-10-30(11-7-18)12-8-19-14-29-31(15-19)23-22-21(5-9-26-23)24(32)28-16-27-22/h1-5,9,14-16,18H,6-8,10-13H2,(H,27,28,32)
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n/an/a 21n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins...


Citation and Details
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5C


(Homo sapiens)
BDBM50153073
PNG
(CHEMBL3775451)
Show SMILES O=c1[nH]cnc2c(nccc12)-n1cc(CCN2CCC(Cc3ccc4OCOc4c3)CC2)cn1
Show InChI InChI=1S/C25H26N6O3/c32-25-20-3-7-26-24(23(20)27-15-28-25)31-14-19(13-29-31)6-10-30-8-4-17(5-9-30)11-18-1-2-21-22(12-18)34-16-33-21/h1-3,7,12-15,17H,4-6,8-11,16H2,(H,27,28,32)
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The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins...


Citation and Details
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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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)

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)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Lysine-specific demethylase 5B (KDM5Flag-5B-FL)


(Homo sapiens (Human))
BDBM50153078
PNG
(CHEMBL3774392)
Show SMILES O=c1[nH]cnc2c(nccc12)-n1cc(CCN2CCC(Cc3ccccc3)CC2)cn1
Show InChI InChI=1S/C24H26N6O/c31-24-21-6-10-25-23(22(21)26-17-27-24)30-16-20(15-28-30)9-13-29-11-7-19(8-12-29)14-18-4-2-1-3-5-18/h1-6,10,15-17,19H,7-9,11-14H2,(H,26,27,31)
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The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of KDM5B (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins...


Citation and Details
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5C


(Homo sapiens)
BDBM50153076
PNG
(CHEMBL3775516)
Show SMILES FC(F)(F)c1ccc(CC2CCN(CCc3cnn(c3)-c3nccc4c3nc[nH]c4=O)CC2)cc1
Show InChI InChI=1S/C25H25F3N6O/c26-25(27,28)20-3-1-17(2-4-20)13-18-6-10-33(11-7-18)12-8-19-14-32-34(15-19)23-22-21(5-9-29-23)24(35)31-16-30-22/h1-5,9,14-16,18H,6-8,10-13H2,(H,30,31,35)
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The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins...


Citation and Details
More data for this
Ligand-Target Pair
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