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Compile Data Set for Download or QSAR

Found 285 hits with Last Name = 'lamers' and Initial = 'mb'   
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))		BDBM50555385
PNG
(CHEMBL4753307)
Show SMILES [H][C@]12CC[C@]([H])(CC(C1)Nc1cc(Nc3cnc(cn3)C#N)ncc1C(=O)OC)N2C |r|
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TBA

Assay Description
Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper mi...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01938
BindingDB Entry DOI: 10.7270/Q2MG7T5V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50555401
PNG
(CHEMBL4742233)
Show SMILES Cc1cnc(s1)-c1cnc(Nc2cnc(cn2)C#N)cc1NC[C@H]1CNCCO1 |r|
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TBA

Assay Description
Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper mi...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01938
BindingDB Entry DOI: 10.7270/Q2MG7T5V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM328998
PNG
(1137478-52-4 | US11787792, Compound Y-158 | US9663...)
Show SMILES CC(C)(O)C#Cc1cnc(Nc2cnc(cn2)C#N)cc1NC[C@H]1CNCCO1 |r|
Show InChI InChI=1S/C20H23N7O2/c1-20(2,28)4-3-14-9-25-18(27-19-13-23-15(8-21)10-26-19)7-17(14)24-12-16-11-22-5-6-29-16/h7,9-10,13,16,22,28H,5-6,11-12H2,1-2H3,(H2,24,25,26,27)/t16-/m1/s1
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TBA

Assay Description
Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper mi...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01938
BindingDB Entry DOI: 10.7270/Q2MG7T5V
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50547789
PNG
(CHEMBL4794209)
Show SMILES C[C@@H]1CCN(C[C@H]1c1cc(nc2ncnn12)C(F)F)C(=O)c1ccc2occc2c1 |r|
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n/an/a 0.600n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation co...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01272
BindingDB Entry DOI: 10.7270/Q22Z194S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50555402
PNG
(CHEMBL4790962)
Show SMILES Cn1cc(cn1)-c1cnc(Nc2cnc(cn2)C#N)cc1NC[C@H]1CNCCO1 |r|
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TBA

Assay Description
Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper mi...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01938
BindingDB Entry DOI: 10.7270/Q2MG7T5V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50555384
PNG
(CHEMBL4789854)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)Nc1cc(Nc3cnc(cn3)C#N)ncc1C(=O)OC)N2 |r|
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TBA

Assay Description
Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper mi...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01938
BindingDB Entry DOI: 10.7270/Q2MG7T5V
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50547752
PNG
(CHEMBL4797113)
Show SMILES CC1CCN(CC1c1cc(nc2ncnn12)C(F)F)C(=O)c1ccc2occc2c1
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TBA

Assay Description
Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation co...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01272
BindingDB Entry DOI: 10.7270/Q22Z194S
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50547793
PNG
(CHEMBL4741218)
Show SMILES C[C@@H]1CCN(C[C@H]1c1cc(nc2ncnn12)C(F)F)c1cc(ccn1)-c1ccccc1 |r|
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TBA

Assay Description
Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation co...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01272
BindingDB Entry DOI: 10.7270/Q22Z194S
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|
Show InChI InChI=1S/C16H16F3N7O/c17-16(18,19)12-8-25-14(26-15-9-22-10(4-20)5-24-15)3-13(12)23-7-11-6-21-1-2-27-11/h3,5,8-9,11,21H,1-2,6-7H2,(H2,23,24,25,26)/t11-/m1/s1
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TBA

Assay Description
Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper mi...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01938
BindingDB Entry DOI: 10.7270/Q2MG7T5V
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50547769
PNG
(CHEMBL4758144)
Show SMILES CS(=O)(=O)n1ccc2cc(ccc12)C(=O)N1CCC[C@@H](C1)c1ccnc2ncnn12 |r|
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TBA

Assay Description
Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation co...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01272
BindingDB Entry DOI: 10.7270/Q22Z194S
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50547790
PNG
(CHEMBL4754478)
Show SMILES COc1ccc(cc1OC)C(=O)N1CC[C@@H](C)[C@@H](C1)c1cc(nc2ncnn12)C(F)F |r|
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TBA

Assay Description
Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation co...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01272
BindingDB Entry DOI: 10.7270/Q22Z194S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50555409
PNG
(CHEMBL4754960)
Show SMILES Clc1cnc(Nc2cnc(cn2)C#N)cc1NC[C@H]1CNCCO1 |r|
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TBA

Assay Description
Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper mi...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01938
BindingDB Entry DOI: 10.7270/Q2MG7T5V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50555405
PNG
(CHEMBL4784718)
Show SMILES OC1(CCCC1)C#Cc1cnc(Nc2cnc(cn2)C#N)cc1NC[C@@H]1CNCCO1 |r|
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TBA

Assay Description
Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper mi...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01938
BindingDB Entry DOI: 10.7270/Q2MG7T5V
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50547765
PNG
(CHEMBL4783572)
Show SMILES CC(=O)n1ccc2cc(ccc12)C(=O)N1CCCC(C1)c1ccnc2ncnn12
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TBA

Assay Description
Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation co...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01272
BindingDB Entry DOI: 10.7270/Q22Z194S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM328996
PNG
(1137477-07-6 | US11787792, Compound Y-081 | US9663...)
Show SMILES COC(=O)c1cnc(Nc2cnc(cn2)C#N)cc1NCC1CNCCO1
Show InChI InChI=1S/C17H19N7O3/c1-26-17(25)13-9-23-15(24-16-10-20-11(5-18)6-22-16)4-14(13)21-8-12-7-19-2-3-27-12/h4,6,9-10,12,19H,2-3,7-8H2,1H3,(H2,21,22,23,24)
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TBA

Assay Description
Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper mi...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01938
BindingDB Entry DOI: 10.7270/Q2MG7T5V
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM329000
PNG
(1137478-46-6 | US11787792, Compound Y-153 | US9663...)
Show SMILES CC(C)(O)C#Cc1cnc(Nc2cnc(cn2)C#N)cc1NC[C@@H]1CNCCO1 |r|
Show InChI InChI=1S/C20H23N7O2/c1-20(2,28)4-3-14-9-25-18(27-19-13-23-15(8-21)10-26-19)7-17(14)24-12-16-11-22-5-6-29-16/h7,9-10,13,16,22,28H,5-6,11-12H2,1-2H3,(H2,24,25,26,27)/t16-/m0/s1
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TBA

Assay Description
Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper mi...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01938
BindingDB Entry DOI: 10.7270/Q2MG7T5V
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50547766
PNG
(CHEMBL4788385)
Show SMILES CS(=O)(=O)n1ccc2cc(ccc12)C(=O)N1CCCC(C1)c1ccnc2ncnn12
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n/an/a 2.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation co...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01272
BindingDB Entry DOI: 10.7270/Q22Z194S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50555383
PNG
(CHEMBL4784549)
Show SMILES COC(=O)c1cnc(Nc2cnc(cn2)C#N)cc1NC1CCN(C)CC1
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TBA

Assay Description
Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper mi...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01938
BindingDB Entry DOI: 10.7270/Q2MG7T5V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM328997
PNG
(1137478-45-5 | US11787792, Compound Y-152 | US9663...)
Show SMILES Cn1cc(cn1)-c1cnc(Nc2cnc(cn2)C#N)cc1NC[C@@H]1CNCCO1 |r|
Show InChI InChI=1S/C19H21N9O/c1-28-12-13(6-26-28)16-10-25-18(27-19-11-22-14(5-20)7-24-19)4-17(16)23-9-15-8-21-2-3-29-15/h4,6-7,10-12,15,21H,2-3,8-9H2,1H3,(H2,23,24,25,27)/t15-/m0/s1
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TBA

Assay Description
Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper mi...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01938
BindingDB Entry DOI: 10.7270/Q2MG7T5V
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50547751
PNG
(CHEMBL4755779)
Show SMILES FC(F)c1cc(C2CCCN(C2)C(=O)c2cc3CCCCc3s2)n2ncnc2n1
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n/an/a 3.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation co...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01272
BindingDB Entry DOI: 10.7270/Q22Z194S
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50547775
PNG
(CHEMBL4742646)
Show SMILES Cc1cc(C2CCCN(C2)C(=O)c2cc3CCCCc3s2)n2ncnc2n1
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n/an/a 3.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation co...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01272
BindingDB Entry DOI: 10.7270/Q22Z194S
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM50277545
PNG
(4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[...)
Show SMILES COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2OC)ccc1C(O)=O |c:11|
Show InChI InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
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n/an/a 3.5n/an/an/an/an/a30



University of Sheffield



Assay Description
Inhibition of Aurora A was assessed in duplicated radiometric assay containing 100uM [gamma-32P] ATP and quantified by p81 phosphocellulose assay.

ACS Chem Biol 5: 563-76 (2010)


Article DOI: 10.1021/cb100053q
BindingDB Entry DOI: 10.7270/Q2DZ06N0
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50555404
PNG
(CHEMBL4797851)
Show SMILES Cn1ncc2cc(ccc12)-c1cnc(Nc2cnc(cn2)C#N)cc1NC[C@H]1CNCCO1 |r|
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TBA

Assay Description
Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper mi...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01938
BindingDB Entry DOI: 10.7270/Q2MG7T5V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50555392
PNG
(CHEMBL4760882)
Show SMILES OCC\C=C\c1cnc(Nc2cnc(cn2)C#N)cc1NCC1CCNCC1
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Assay Description
Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper mi...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01938
BindingDB Entry DOI: 10.7270/Q2MG7T5V
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM31093
PNG
(4-[[7-[2,6-bis(fluoranyl)phenyl]-9-chloranyl-5H-py...)
Show SMILES OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2F)cc1 |c:13|
Show InChI InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)
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n/an/a 5n/an/an/an/an/a30



University of Sheffield



Assay Description
Inhibition of Aurora A was assessed in duplicated radiometric assay containing 100uM [gamma-32P] ATP and quantified by p81 phosphocellulose assay.

ACS Chem Biol 5: 563-76 (2010)


Article DOI: 10.1021/cb100053q
BindingDB Entry DOI: 10.7270/Q2DZ06N0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50555406
PNG
(CHEMBL4740741)
Show SMILES C#Cc1cnc(Nc2cnc(cn2)C#N)cc1NC[C@@H]1CNCCO1 |r|
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n/an/a 5.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper mi...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01938
BindingDB Entry DOI: 10.7270/Q2MG7T5V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50555398
PNG
(CHEMBL4742116)
Show SMILES Clc1cccc(c1)-c1cnc(Nc2cnc(cn2)C#N)cc1NC[C@H]1CNCCO1 |r|
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TBA

Assay Description
Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper mi...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01938
BindingDB Entry DOI: 10.7270/Q2MG7T5V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50555397
PNG
(CHEMBL4741023)
Show SMILES Fc1cccc(c1)-c1cnc(Nc2cnc(cn2)C#N)cc1NC[C@H]1CNCCO1 |r|
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n/an/a 6.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper mi...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01938
BindingDB Entry DOI: 10.7270/Q2MG7T5V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM328999
PNG
(1137478-38-6 | US11787792, Compound Y-147 | US9663...)
Show SMILES COc1ccc(cc1)-c1cnc(Nc2cnc(cn2)C#N)cc1NC[C@H]1CNCCO1 |r|
Show InChI InChI=1S/C22H23N7O2/c1-30-17-4-2-15(3-5-17)19-13-28-21(29-22-14-25-16(9-23)10-27-22)8-20(19)26-12-18-11-24-6-7-31-18/h2-5,8,10,13-14,18,24H,6-7,11-12H2,1H3,(H2,26,27,28,29)/t18-/m1/s1
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TBA

Assay Description
Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper mi...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01938
BindingDB Entry DOI: 10.7270/Q2MG7T5V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50555386
PNG
(CHEMBL4756720)
Show SMILES [H][C@]12CC[C@]([H])(C[C@H](CNc3cc(Nc4cnc(cn4)C#N)ncc3C(=O)OC)C1)N2C |r|
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n/an/a 7n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper mi...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01938
BindingDB Entry DOI: 10.7270/Q2MG7T5V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50555408
PNG
(CHEMBL4792322)
Show SMILES N#Cc1cnc(Nc2cc(NC[C@@H]3CNCCO3)c(cn2)C2CC2)cn1 |r|
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n/an/a 7.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper mi...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01938
BindingDB Entry DOI: 10.7270/Q2MG7T5V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50555403
PNG
(CHEMBL4740334)
Show SMILES Cn1cc2cc(ccc2n1)-c1cnc(Nc2cnc(cn2)C#N)cc1NC[C@H]1CNCCO1 |r|
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n/an/a 8.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper mi...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01938
BindingDB Entry DOI: 10.7270/Q2MG7T5V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50555389
PNG
(CHEMBL4750202)
Show SMILES CCNC(=O)c1cnc(Nc2cnc(cn2)C#N)cc1NCC1CCNCC1
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TBA

Assay Description
Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper mi...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01938
BindingDB Entry DOI: 10.7270/Q2MG7T5V
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50547778
PNG
(CHEMBL4761452)
Show SMILES O=C(N1CCCC(C1)c1cc(nc2ncnn12)C#N)c1cc2CCCCc2s1
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n/an/a 10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation co...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01272
BindingDB Entry DOI: 10.7270/Q22Z194S
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50547767
PNG
(CHEMBL4761967)
Show SMILES O=C(N1CCC[C@@H](C1)c1ccnc2ncnn12)c1cc2CCCCc2s1 |r|
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n/an/a 10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation co...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01272
BindingDB Entry DOI: 10.7270/Q22Z194S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM329004
PNG
(1168103-91-0 | US11787792, Compound Y-146 | US9663...)
Show SMILES COc1ccc(cc1)-c1cnc(Nc2cnc(cn2)C#N)cc1NC[C@@H]1CNCCO1 |r|
Show InChI InChI=1S/C22H23N7O2/c1-30-17-4-2-15(3-5-17)19-13-28-21(29-22-14-25-16(9-23)10-27-22)8-20(19)26-12-18-11-24-6-7-31-18/h2-5,8,10,13-14,18,24H,6-7,11-12H2,1H3,(H2,26,27,28,29)/t18-/m0/s1
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TBA

Assay Description
Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper mi...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01938
BindingDB Entry DOI: 10.7270/Q2MG7T5V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50555381
PNG
(CHEMBL4797888)
Show SMILES COC(=O)c1cnc(Nc2cnc(cn2)C#N)cc1NCCC1CCNCC1
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TBA

Assay Description
Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper mi...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01938
BindingDB Entry DOI: 10.7270/Q2MG7T5V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50555393
PNG
(CHEMBL4743137)
Show SMILES CC(C)(O)C#Cc1cnc(Nc2cnc(cn2)C#N)cc1NCC1CCNCC1
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TBA

Assay Description
Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper mi...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01938
BindingDB Entry DOI: 10.7270/Q2MG7T5V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50555385
PNG
(CHEMBL4753307)
Show SMILES [H][C@]12CC[C@]([H])(CC(C1)Nc1cc(Nc3cnc(cn3)C#N)ncc1C(=O)OC)N2C |r|
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Assay Description
Inhibition of CHK1 in human HT-29 cells assessed as abrogation of etoposide-induced G2 checkpoint arrest by ELISA

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01938
BindingDB Entry DOI: 10.7270/Q2MG7T5V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50555400
PNG
(CHEMBL4796773)
Show SMILES Fc1cc(F)cc(c1)-c1cnc(Nc2cnc(cn2)C#N)cc1NC[C@H]1CNCCO1 |r|
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Assay Description
Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper mi...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01938
BindingDB Entry DOI: 10.7270/Q2MG7T5V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50555401
PNG
(CHEMBL4742233)
Show SMILES Cc1cnc(s1)-c1cnc(Nc2cnc(cn2)C#N)cc1NC[C@H]1CNCCO1 |r|
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Assay Description
Inhibition of CHK1 in human HT-29 cells assessed as abrogation of etoposide-induced G2 checkpoint arrest by ELISA

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01938
BindingDB Entry DOI: 10.7270/Q2MG7T5V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50555410
PNG
(CHEMBL4741637)
Show SMILES Fc1cnc(Nc2cnc(cn2)C#N)cc1NC[C@H]1CNCCO1 |r|
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Assay Description
Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper mi...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01938
BindingDB Entry DOI: 10.7270/Q2MG7T5V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50555399
PNG
(CHEMBL4797332)
Show SMILES Fc1ccc(cc1F)-c1cnc(Nc2cnc(cn2)C#N)cc1NC[C@H]1CNCCO1 |r|
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Assay Description
Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper mi...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01938
BindingDB Entry DOI: 10.7270/Q2MG7T5V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM329007
PNG
(1137478-41-1 | US11787792, Compound Y-150 | US9663...)
Show SMILES Fc1cccc(c1)-c1cnc(Nc2cnc(cn2)C#N)cc1NC[C@@H]1CNCCO1 |r|
Show InChI InChI=1S/C21H20FN7O/c22-15-3-1-2-14(6-15)18-12-28-20(29-21-13-25-16(8-23)9-27-21)7-19(18)26-11-17-10-24-4-5-30-17/h1-3,6-7,9,12-13,17,24H,4-5,10-11H2,(H2,26,27,28,29)/t17-/m0/s1
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Assay Description
Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper mi...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01938
BindingDB Entry DOI: 10.7270/Q2MG7T5V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50555382
PNG
(CHEMBL4782716)
Show SMILES COC(=O)c1cnc(Nc2cnc(cn2)C#N)cc1NCC1CCN(C)CC1
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Assay Description
Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper mi...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01938
BindingDB Entry DOI: 10.7270/Q2MG7T5V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50555384
PNG
(CHEMBL4789854)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)Nc1cc(Nc3cnc(cn3)C#N)ncc1C(=O)OC)N2 |r|
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Assay Description
Inhibition of CHK1 in human HT-29 cells assessed as abrogation of etoposide-induced G2 checkpoint arrest by ELISA

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01938
BindingDB Entry DOI: 10.7270/Q2MG7T5V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(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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Assay Description
Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper mi...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01938
BindingDB Entry DOI: 10.7270/Q2MG7T5V
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50555407
PNG
(CHEMBL4751342)
Show SMILES N#Cc1cnc(Nc2cc(NCC3CNCCO3)c(cn2)C#N)cn1
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Assay Description
Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper mi...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01938
BindingDB Entry DOI: 10.7270/Q2MG7T5V
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50547787
PNG
(CHEMBL4797527)
Show SMILES Cc1cc(CN2CCC[C@@H](C2)c2cc(nc3ncnn23)C(F)F)cc(Cl)n1 |r|
PDB

UniProtKB/SwissProt

antibodypedia
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PC cid
PC sid
PDB
UniChem
PDB
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n/an/a 24n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation co...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01272
BindingDB Entry DOI: 10.7270/Q22Z194S
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50547764
PNG
(CHEMBL4740457)
Show SMILES O=C(N1CCCC(C1)c1ccnc2ncnn12)c1ccc2occc2c1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 24n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation co...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01272
BindingDB Entry DOI: 10.7270/Q22Z194S
More data for this
Ligand-Target Pair
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