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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 1892   
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))
BDBM14826
PNG
(1-[5-chloro-2-(tetrahydrofuran-3-yloxy)phenyl]-3-(...)
Show SMILES Clc1ccc(OC2CCOC2)c(NC(=O)Nc2cnc(cn2)C#N)c1
Show InChI InChI=1S/C16H14ClN5O3/c17-10-1-2-14(25-12-3-4-24-9-12)13(5-10)21-16(23)22-15-8-19-11(6-18)7-20-15/h1-2,5,7-8,12H,3-4,9H2,(H2,20,21,22,23)
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n/an/a 3n/an/an/an/a7.422



Abbott Laboratories



Assay Description
Chk1 kinase activity was assayed in reaction buffer containing substrate, enzyme, and inhibitor in the presence of 5uM ATP/[gamma-33P] ATP. 33P incor...


J Med Chem 48: 3118-21 (2005)


Article DOI: 10.1021/jm048989d
BindingDB Entry DOI: 10.7270/Q2HM56PT
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM14827
PNG
((+/-)1-[5-Chloro-2-(tetrahydro-pyran-4-yloxy)-phen...)
Show SMILES Clc1ccc(OC2CCOCC2)c(NC(=O)Nc2cnc(cn2)C#N)c1
Show InChI InChI=1S/C17H16ClN5O3/c18-11-1-2-15(26-13-3-5-25-6-4-13)14(7-11)22-17(24)23-16-10-20-12(8-19)9-21-16/h1-2,7,9-10,13H,3-6H2,(H2,21,22,23,24)
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n/an/a 5n/an/an/an/a7.422



Abbott Laboratories



Assay Description
Chk1 kinase activity was assayed in reaction buffer containing substrate, enzyme, and inhibitor in the presence of 5uM ATP/[gamma-33P] ATP. 33P incor...


J Med Chem 48: 3118-21 (2005)


Article DOI: 10.1021/jm048989d
BindingDB Entry DOI: 10.7270/Q2HM56PT
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM14830
PNG
((+/-)1-[5-Chloro-2-(3-methyl-oxetan-3-ylmethoxy)-p...)
Show SMILES CC1(COc2ccc(Cl)cc2NC(=O)Nc2cnc(cn2)C#N)COC1
Show InChI InChI=1S/C17H16ClN5O3/c1-17(8-25-9-17)10-26-14-3-2-11(18)4-13(14)22-16(24)23-15-7-20-12(5-19)6-21-15/h2-4,6-7H,8-10H2,1H3,(H2,21,22,23,24)
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n/an/a 7n/an/an/an/a7.422



Abbott Laboratories



Assay Description
Chk1 kinase activity was assayed in reaction buffer containing substrate, enzyme, and inhibitor in the presence of 5uM ATP/[gamma-33P] ATP. 33P incor...


J Med Chem 48: 3118-21 (2005)


Article DOI: 10.1021/jm048989d
BindingDB Entry DOI: 10.7270/Q2HM56PT
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM14829
PNG
((+/-)1-[5-Chloro-2-(2-dimethylamino-1-methyl-ethyl...)
Show SMILES CC(CN(C)C)Oc1ccc(Cl)cc1NC(=O)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C17H19ClN6O2/c1-11(10-24(2)3)26-15-5-4-12(18)6-14(15)22-17(25)23-16-9-20-13(7-19)8-21-16/h4-6,8-9,11H,10H2,1-3H3,(H2,21,22,23,25)
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n/an/a 8n/an/an/an/a7.422



Abbott Laboratories



Assay Description
Chk1 kinase activity was assayed in reaction buffer containing substrate, enzyme, and inhibitor in the presence of 5uM ATP/[gamma-33P] ATP. 33P incor...


J Med Chem 48: 3118-21 (2005)


Article DOI: 10.1021/jm048989d
BindingDB Entry DOI: 10.7270/Q2HM56PT
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM14828
PNG
((+/-)1-[5-Chloro-2-(1-methyl-piperidin-4-yloxy)-ph...)
Show SMILES CN1CCC(CC1)Oc1ccc(Cl)cc1NC(=O)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C18H19ClN6O2/c1-25-6-4-14(5-7-25)27-16-3-2-12(19)8-15(16)23-18(26)24-17-11-21-13(9-20)10-22-17/h2-3,8,10-11,14H,4-7H2,1H3,(H2,22,23,24,26)
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n/an/a 10n/an/an/an/a7.422



Abbott Laboratories



Assay Description
Chk1 kinase activity was assayed in reaction buffer containing substrate, enzyme, and inhibitor in the presence of 5uM ATP/[gamma-33P] ATP. 33P incor...


J Med Chem 48: 3118-21 (2005)


Article DOI: 10.1021/jm048989d
BindingDB Entry DOI: 10.7270/Q2HM56PT
More data for this
Ligand-Target Pair