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Compile Data Set for Download or QSAR

Found 457 hits with Last Name = 'matthews' and Initial = 'tp'   
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 (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))
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))
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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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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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))
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
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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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))
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))
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))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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Institute of Cancer Research

Curated by ChEMBL


Assay Description
Competitive inhibition of human CHK1 using ATP as substrate by DELFIA


J Med Chem 54: 8328-42 (2011)


Article DOI: 10.1021/jm2007326
BindingDB Entry DOI: 10.7270/Q2GH9JDJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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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))
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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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))
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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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
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50359810
PNG
(CHEMBL1928701)
Show SMILES Clc1cccc2cc(Nc3cnc(C#N)c(OC4CCCNC4)n3)ncc12
Show InChI InChI=1S/C19H17ClN6O/c20-15-5-1-3-12-7-17(24-10-14(12)15)25-18-11-23-16(8-21)19(26-18)27-13-4-2-6-22-9-13/h1,3,5,7,10-11,13,22H,2,4,6,9H2,(H,24,25,26)
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n/an/a 3.80n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Competitive inhibition of human CHK1 using ATP as substrate by DELFIA


J Med Chem 54: 8328-42 (2011)


Article DOI: 10.1021/jm2007326
BindingDB Entry DOI: 10.7270/Q2GH9JDJ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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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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))
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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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))
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
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM20927
PNG
(4-{4-[(diethylamino)methyl]phenyl}-5-[2,4-dihydrox...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN(CC)CC)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C26H33N3O4/c1-6-27-26(32)24-23(18-11-9-17(10-12-18)15-29(7-2)8-3)25(33-28-24)20-13-19(16(4)5)21(30)14-22(20)31/h9-14,16,30-31H,6-8,15H2,1-5H3,(H,27,32)
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n/an/a 6n/a 6n/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM20928
PNG
(5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-N-ethyl-4-...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCCCC2)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C27H33N3O4/c1-4-28-27(33)25-24(19-10-8-18(9-11-19)16-30-12-6-5-7-13-30)26(34-29-25)21-14-20(17(2)3)22(31)15-23(21)32/h8-11,14-15,17,31-32H,4-7,12-13,16H2,1-3H3,(H,28,33)
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Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
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 6n/an/an/an/a7.425



Cancer Research Technology Limited

US Patent


Assay Description
In vitro CHK2 kinase activity was measured in a DELFIA® assay that monitors phosphorylation of a CDC25C peptide using a specific phospho antibody...


US Patent US9403797 (2016)


BindingDB Entry DOI: 10.7270/Q27M06T7
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
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
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50359811
PNG
(CHEMBL1928700)
Show SMILES N#Cc1ncc(Nc2cc3ccccc3cn2)nc1OC1CCCNC1
Show InChI InChI=1S/C19H18N6O/c20-9-16-19(26-15-6-3-7-21-11-15)25-18(12-22-16)24-17-8-13-4-1-2-5-14(13)10-23-17/h1-2,4-5,8,10,12,15,21H,3,6-7,11H2,(H,23,24,25)
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n/an/a 7n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Competitive inhibition of human CHK1 using ATP as substrate by DELFIA


J Med Chem 54: 8328-42 (2011)


Article DOI: 10.1021/jm2007326
BindingDB Entry DOI: 10.7270/Q2GH9JDJ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM20924
PNG
(5-(5-tert-butyl-2,4-dihydroxyphenyl)-N-ethyl-4-[4-...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(c(O)cc1O)C(C)(C)C
Show InChI InChI=1S/C27H33N3O5/c1-5-28-26(33)24-23(18-8-6-17(7-9-18)16-30-10-12-34-13-11-30)25(35-29-24)19-14-20(27(2,3)4)22(32)15-21(19)31/h6-9,14-15,31-32H,5,10-13,16H2,1-4H3,(H,28,33)
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n/an/a 8n/a 70n/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
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 8n/an/an/an/a7.425



Cancer Research Technology Limited

US Patent


Assay Description
In vitro CHK2 kinase activity was measured in a DELFIA® assay that monitors phosphorylation of a CDC25C peptide using a specific phospho antibody...


US Patent US9403797 (2016)


BindingDB Entry DOI: 10.7270/Q27M06T7
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 Chk1


(Homo sapiens (Human))
BDBM329002
PNG
(1137478-40-0 | US9663503, Compound Y-149)
Show SMILES COCCOc1ccc(cc1)-c1cnc(Nc2cnc(cn2)C#N)cc1NC[C@@H]1CNCCO1 |r|
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n/an/a 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 Chk1


(Homo sapiens (Human))
BDBM50401619
PNG
(CHEMBL2204588)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1C1CC1 |r|
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 (Human))
BDBM329003
PNG
(1137478-50-2 | US9663503, Compound Y-156)
Show SMILES COCc1ccc(cc1)-c1cnc(Nc2cnc(cn2)C#N)cc1NC[C@H]1CNCCO1 |r|
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n/an/a 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 Chk1


(Homo sapiens (Human))
BDBM329004
PNG
(1168103-91-0 | US9663503, Compound Y-146)
Show SMILES COc1ccc(cc1)-c1cnc(Nc2cnc(cn2)C#N)cc1NC[C@@H]1CNCCO1 |r|
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n/an/a 11n/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))
BDBM50401618
PNG
(CHEMBL2204589)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1C#C |r|
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
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM20925
PNG
(5-(5-tert-butyl-2,4-dihydroxyphenyl)-N-ethyl-4-[4-...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCCCC2)cc1)-c1cc(c(O)cc1O)C(C)(C)C
Show InChI InChI=1S/C28H35N3O4/c1-5-29-27(34)25-24(19-11-9-18(10-12-19)17-31-13-7-6-8-14-31)26(35-30-25)20-15-21(28(2,3)4)23(33)16-22(20)32/h9-12,15-16,32-33H,5-8,13-14,17H2,1-4H3,(H,29,34)
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n/an/a 11n/a 65n/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM329005
PNG
(1137478-39-7 | US9663503, Compound Y-148)
Show SMILES COCc1ccc(cc1)-c1cnc(Nc2cnc(cn2)C#N)cc1NC[C@@H]1CNCCO1 |r|
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n/an/a 13n/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))
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 13n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Competitive inhibition of human CHK1 using ATP as substrate by DELFIA


J Med Chem 54: 8328-42 (2011)


Article DOI: 10.1021/jm2007326
BindingDB Entry DOI: 10.7270/Q2GH9JDJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM20914
PNG
(4-{4-[(diethylamino)methyl]phenyl}-N-ethyl-5-(5-et...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN(CC)CC)cc1)-c1cc(CC)c(O)cc1O
Show InChI InChI=1S/C25H31N3O4/c1-5-17-13-19(21(30)14-20(17)29)24-22(23(27-32-24)25(31)26-6-2)18-11-9-16(10-12-18)15-28(7-3)8-4/h9-14,29-30H,5-8,15H2,1-4H3,(H,26,31)
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n/an/a 13n/a 41n/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM20901
PNG
(5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-{[(2...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CNCCS(C)(=O)=O)cc1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C22H24ClN3O6S/c1-3-25-22(29)20-19(21(32-26-20)15-10-16(23)18(28)11-17(15)27)14-6-4-13(5-7-14)12-24-8-9-33(2,30)31/h4-7,10-11,24,27-28H,3,8-9,12H2,1-2H3,(H,25,29)
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n/an/a 14n/a 1.98E+3n/an/a7.422



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM20921
PNG
(5-[2,4-dihydroxy-5-(2-methylphenyl)phenyl]-N-ethyl...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCCCC2)cc1)-c1cc(c(O)cc1O)-c1ccccc1C
Show InChI InChI=1S/C31H33N3O4/c1-3-32-31(37)29-28(22-13-11-21(12-14-22)19-34-15-7-4-8-16-34)30(38-33-29)25-17-24(26(35)18-27(25)36)23-10-6-5-9-20(23)2/h5-6,9-14,17-18,35-36H,3-4,7-8,15-16,19H2,1-2H3,(H,32,37)
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Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM20919
PNG
(5-(2,4-dihydroxy-5-phenylphenyl)-N-ethyl-4-[4-(pip...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCCCC2)cc1)-c1cc(c(O)cc1O)-c1ccccc1
Show InChI InChI=1S/C30H31N3O4/c1-2-31-30(36)28-27(22-13-11-20(12-14-22)19-33-15-7-4-8-16-33)29(37-32-28)24-17-23(25(34)18-26(24)35)21-9-5-3-6-10-21/h3,5-6,9-14,17-18,34-35H,2,4,7-8,15-16,19H2,1H3,(H,31,36)
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n/an/a 14n/a 86n/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM20930
PNG
(Isoxazole, 70 | N-ethyl-5-(5-ethyl-2-hydroxy-4-met...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(CC)c(OC)cc1O
Show InChI InChI=1S/C26H31N3O5/c1-4-18-14-20(21(30)15-22(18)32-3)25-23(24(28-34-25)26(31)27-5-2)19-8-6-17(7-9-19)16-29-10-12-33-13-11-29/h6-9,14-15,30H,4-5,10-13,16H2,1-3H3,(H,27,31)
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n/an/a 15n/a 80n/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM329006
PNG
(1137478-51-3 | US9663503, Compound Y-157)
Show SMILES COCCOc1ccc(cc1)-c1cnc(Nc2cnc(cn2)C#N)cc1NC[C@H]1CNCCO1 |r|
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n/an/a 15n/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))
BDBM50359814
PNG
(CHEMBL1928697)
Show SMILES N#Cc1ncc(Nc2cc3ccccc3cn2)nc1OCC1CCNCC1
Show InChI InChI=1S/C20H20N6O/c21-10-17-20(27-13-14-5-7-22-8-6-14)26-19(12-23-17)25-18-9-15-3-1-2-4-16(15)11-24-18/h1-4,9,11-12,14,22H,5-8,13H2,(H,24,25,26)
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n/an/a 17n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Competitive inhibition of human CHK1 using ATP as substrate by DELFIA


J Med Chem 54: 8328-42 (2011)


Article DOI: 10.1021/jm2007326
BindingDB Entry DOI: 10.7270/Q2GH9JDJ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM329007
PNG
(1137478-41-1 | US9663503, Compound Y-150)
Show SMILES Fc1cccc(c1)-c1cnc(Nc2cnc(cn2)C#N)cc1NC[C@@H]1CNCCO1 |r|
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n/an/a 17n/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))
BDBM50401634
PNG
(CHEMBL2203300)
Show SMILES COC(=O)c1cnc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)n2)cc1SC |r|
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
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM20908
PNG
(5-(5-chloro-2,4-dihydroxyphenyl)-4-{4-[(dimethylam...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN(C)C)cc1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C21H22ClN3O4/c1-4-23-21(28)19-18(13-7-5-12(6-8-13)11-25(2)3)20(29-24-19)14-9-15(22)17(27)10-16(14)26/h5-10,26-27H,4,11H2,1-3H3,(H,23,28)
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n/an/a 18n/a 69n/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM20905
PNG
(5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(pip...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCCCC2)cc1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C24H26ClN3O4/c1-2-26-24(31)22-21(23(32-27-22)17-12-18(25)20(30)13-19(17)29)16-8-6-15(7-9-16)14-28-10-4-3-5-11-28/h6-9,12-13,29-30H,2-5,10-11,14H2,1H3,(H,26,31)
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n/an/a 19n/a 61n/an/a7.422



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM329008
PNG
(1137477-35-0 | US9663503, Compound Y-102)
Show SMILES O=C(Nc1ccccc1)c1cnc(Nc2cnc(cn2)C#N)cc1NCC1CNCCO1
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n/an/a 20n/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
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