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14 molecules are shown

Wt: 297.2
BDBM14639
Wt: 305.2
BDBM91956
Wt: 333.3
BDBM91957
Wt: 284.2
BDBM91958
Wt: 305.2
BDBM91959
Wt: 291.2
BDBM91960
Wt: 245.1
BDBM91962
Wt: 298.6
BDBM91894
Wt: 373.8
BDBM91928
Wt: 290.2
BDBM91941
Wt: 288.6
BDBM91854
Wt: 326.3
BDBM50224621
Wt: 281.7
BDBM50359813
Wt: 247.2
BDBM50359815

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 28 hits for monomerid = 14639,91956,91957,91958,91959,91960,91962,91894,91928,91941,91854,50224621,50359813,50359815   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
CHK1_Kinase


(Homo sapiens (Human))
BDBM91928
PNG
(Chk1_60)
Show SMILES CN(C)CCN(C)c1ccc(Cl)cc1NC(=O)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C17H20ClN7O/c1-24(2)6-7-25(3)15-5-4-12(18)8-14(15)22-17(26)23-16-11-20-13(9-19)10-21-16/h4-5,8,10-11H,6-7H2,1-3H3,(H2,21,22,23,26)
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D3R
11.3n/an/an/an/an/an/an/an/a



D3R



Assay Description
33P-Radiometric_Method1


D3R 221: (2015)


BindingDB Entry DOI: 10.7270/Q2WS8S4Z
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM91941
PNG
(Chk1_72)
Show SMILES O=C(Nc1cnc(cn1)C#N)Nc1cc2ccccc2cn1
Show InChI InChI=1S/C15H10N6O/c16-6-12-8-19-14(9-17-12)21-15(22)20-13-5-10-3-1-2-4-11(10)7-18-13/h1-5,7-9H,(H2,18,19,20,21,22)
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20n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Chk1


J Med Chem 52: 3159-65 (2009)


Article DOI: 10.1021/jm801444x
BindingDB Entry DOI: 10.7270/Q2FF3TM8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM91941
PNG
(Chk1_72)
Show SMILES O=C(Nc1cnc(cn1)C#N)Nc1cc2ccccc2cn1
Show InChI InChI=1S/C15H10N6O/c16-6-12-8-19-14(9-17-12)21-15(22)20-13-5-10-3-1-2-4-11(10)7-18-13/h1-5,7-9H,(H2,18,19,20,21,22)
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20n/an/an/an/an/an/an/an/a



CSAR



Assay Description
ChemBL affinity - Published Abbott papers


CSAR 1: (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CHK1_Kinase


(Homo sapiens (Human))
BDBM91941
PNG
(Chk1_72)
Show SMILES O=C(Nc1cnc(cn1)C#N)Nc1cc2ccccc2cn1
Show InChI InChI=1S/C15H10N6O/c16-6-12-8-19-14(9-17-12)21-15(22)20-13-5-10-3-1-2-4-11(10)7-18-13/h1-5,7-9H,(H2,18,19,20,21,22)
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D3R
20.6n/an/an/an/an/an/an/an/a



D3R



Assay Description
33P-Radiometric_Method1


D3R 221: (2015)


BindingDB Entry DOI: 10.7270/Q2WS8S4Z
More data for this
Ligand-Target Pair
CHK1_Kinase


(Homo sapiens (Human))
BDBM91956
PNG
(Chk1_88)
Show SMILES Oc1cccc2cc(NC(=O)Nc3cnc(cn3)C#N)ccc12
Show InChI InChI=1S/C16H11N5O2/c17-7-12-8-19-15(9-18-12)21-16(23)20-11-4-5-13-10(6-11)2-1-3-14(13)22/h1-6,8-9,22H,(H2,19,20,21,23)
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D3R
32n/an/an/an/an/an/an/an/a



D3R



Assay Description
33P-Radiometric_Method1


D3R 221: (2015)


BindingDB Entry DOI: 10.7270/Q2WS8S4Z
More data for this
Ligand-Target Pair
CHK1_Kinase


(Homo sapiens (Human))
BDBM91957
PNG
(Chk1_89)
Show SMILES OC(=O)c1ccc2cc(NC(=O)Nc3cnc(cn3)C#N)ccc2c1
Show InChI InChI=1S/C17H11N5O3/c18-7-14-8-20-15(9-19-14)22-17(25)21-13-4-3-10-5-12(16(23)24)2-1-11(10)6-13/h1-6,8-9H,(H,23,24)(H2,20,21,22,25)
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D3R
40.4n/an/an/an/an/an/an/an/a



D3R



Assay Description
33P-Radiometric_Method1


D3R 221: (2015)


BindingDB Entry DOI: 10.7270/Q2WS8S4Z
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM91957
PNG
(Chk1_89)
Show SMILES OC(=O)c1ccc2cc(NC(=O)Nc3cnc(cn3)C#N)ccc2c1
Show InChI InChI=1S/C17H11N5O3/c18-7-14-8-20-15(9-19-14)22-17(25)21-13-4-3-10-5-12(16(23)24)2-1-11(10)6-13/h1-6,8-9H,(H,23,24)(H2,20,21,22,25)
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126n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Chk1


J Med Chem 52: 3159-65 (2009)


Article DOI: 10.1021/jm801444x
BindingDB Entry DOI: 10.7270/Q2FF3TM8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM91957
PNG
(Chk1_89)
Show SMILES OC(=O)c1ccc2cc(NC(=O)Nc3cnc(cn3)C#N)ccc2c1
Show InChI InChI=1S/C17H11N5O3/c18-7-14-8-20-15(9-19-14)22-17(25)21-13-4-3-10-5-12(16(23)24)2-1-11(10)6-13/h1-6,8-9H,(H,23,24)(H2,20,21,22,25)
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126n/an/an/an/an/an/an/an/a



CSAR



Assay Description
ChemBL affinity - Published Abbott papers


CSAR 1: (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CHK1_Kinase


(Homo sapiens (Human))
BDBM91854
PNG
(Chk1_13)
Show SMILES Nc1ccc(Cl)cc1NC(=O)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C12H9ClN6O/c13-7-1-2-9(15)10(3-7)18-12(20)19-11-6-16-8(4-14)5-17-11/h1-3,5-6H,15H2,(H2,17,18,19,20)
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D3R
535n/an/an/an/an/an/an/an/a



D3R



Assay Description
33P-Radiometric_Method1


D3R 221: (2015)


BindingDB Entry DOI: 10.7270/Q2WS8S4Z
More data for this
Ligand-Target Pair
CHK1_Kinase


(Homo sapiens (Human))
BDBM91894
PNG
(Chk1_29)
Show SMILES Clc1ccc(C#N)c(NC(=O)Nc2cnc(cn2)C#N)c1
Show InChI InChI=1S/C13H7ClN6O/c14-9-2-1-8(4-15)11(3-9)19-13(21)20-12-7-17-10(5-16)6-18-12/h1-3,6-7H,(H2,18,19,20,21)
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D3R
>1.00E+4n/an/an/an/an/an/an/an/a



D3R



Assay Description
33P-Radiometric_Method1


D3R 221: (2015)


BindingDB Entry DOI: 10.7270/Q2WS8S4Z
More data for this
Ligand-Target Pair
CHK1_Kinase


(Homo sapiens (Human))
BDBM91958
PNG
(Chk1_9)
Show SMILES [O-][N+](=O)c1ccc(NC(=O)Nc2cnc(cn2)C#N)cc1
Show InChI InChI=1S/C12H8N6O3/c13-5-9-6-15-11(7-14-9)17-12(19)16-8-1-3-10(4-2-8)18(20)21/h1-4,6-7H,(H2,15,16,17,19)
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D3R
>1.00E+4n/an/an/an/an/an/an/an/a



D3R



Assay Description
33P-Radiometric_Method1


D3R 221: (2015)


BindingDB Entry DOI: 10.7270/Q2WS8S4Z
More data for this
Ligand-Target Pair
CHK1_Kinase


(Homo sapiens (Human))
BDBM91960
PNG
(Chk1_91)
Show SMILES O=C(Nc1cnc(cn1)C#N)Nc1cnc2ccccc2n1
Show InChI InChI=1S/C14H9N7O/c15-5-9-6-18-12(7-16-9)20-14(22)21-13-8-17-10-3-1-2-4-11(10)19-13/h1-4,6-8H,(H2,18,19,20,21,22)
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D3R
>1.00E+4n/an/an/an/an/an/an/an/a



D3R



Assay Description
33P-Radiometric_Method1


D3R 221: (2015)


BindingDB Entry DOI: 10.7270/Q2WS8S4Z
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50359813
PNG
(CHEMBL1928698)
Show SMILES Clc1cccc2cc(Nc3cnc(cn3)C#N)ncc12
Show InChI InChI=1S/C14H8ClN5/c15-12-3-1-2-9-4-13(19-7-11(9)12)20-14-8-17-10(5-16)6-18-14/h1-4,6-8H,(H,18,19,20)
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n/an/a 740n/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)
BDBM50359815
PNG
(CHEMBL1928696)
Show SMILES N#Cc1cnc(Nc2cc3ccccc3cn2)cn1
Show InChI InChI=1S/C14H9N5/c15-6-12-8-18-14(9-16-12)19-13-5-10-3-1-2-4-11(10)7-17-13/h1-5,7-9H,(H,17,18,19)
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n/an/a 940n/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 CHK2


(Homo sapiens (Human))
BDBM50359813
PNG
(CHEMBL1928698)
Show SMILES Clc1cccc2cc(Nc3cnc(cn3)C#N)ncc12
Show InChI InChI=1S/C14H8ClN5/c15-12-3-1-2-9-4-13(19-7-11(9)12)20-14-8-17-10(5-16)6-18-14/h1-4,6-8H,(H,18,19,20)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Competitive inhibition of human CHK2 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
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50224621
PNG
(1-(5-acetamido-2-methoxyphenyl)-3-(5-cyanopyrazin-...)
Show SMILES COc1ccc(NC(C)=O)cc1NC(=O)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C15H14N6O3/c1-9(22)19-10-3-4-13(24-2)12(5-10)20-15(23)21-14-8-17-11(6-16)7-18-14/h3-5,7-8H,1-2H3,(H,19,22)(H2,18,20,21,23)
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n/an/a 22n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Chk1 enzyme by radiometric assay


Bioorg Med Chem Lett 17: 6499-504 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.088
BindingDB Entry DOI: 10.7270/Q2RB74BP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM91941
PNG
(Chk1_72)
Show SMILES O=C(Nc1cnc(cn1)C#N)Nc1cc2ccccc2cn1
Show InChI InChI=1S/C15H10N6O/c16-6-12-8-19-14(9-17-12)21-15(22)20-13-5-10-3-1-2-4-11(10)7-18-13/h1-5,7-9H,(H2,18,19,20,21,22)
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n/an/a 21n/an/an/an/an/an/a



CSAR



Assay Description
Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)


CSAR 1: (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM91894
PNG
(Chk1_29)
Show SMILES Clc1ccc(C#N)c(NC(=O)Nc2cnc(cn2)C#N)c1
Show InChI InChI=1S/C13H7ClN6O/c14-9-2-1-8(4-15)11(3-9)19-13(21)20-12-7-17-10(5-16)6-18-12/h1-3,6-7H,(H2,18,19,20,21)
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n/an/a 1.00E+4n/an/an/an/an/an/a



CSAR



Assay Description
Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)


CSAR 1: (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM91959
PNG
(Chk1_90)
Show SMILES O=C(Nc1cc(n[nH]1)-c1ccccc1)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C15H11N7O/c16-7-11-8-18-14(9-17-11)20-15(23)19-13-6-12(21-22-13)10-4-2-1-3-5-10/h1-6,8-9H,(H3,18,19,20,21,22,23)
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n/an/a 23n/an/an/an/an/an/a



CSAR



Assay Description
Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)


CSAR 1: (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM91960
PNG
(Chk1_91)
Show SMILES O=C(Nc1cnc(cn1)C#N)Nc1cnc2ccccc2n1
Show InChI InChI=1S/C14H9N7O/c15-5-9-6-18-12(7-16-9)20-14(22)21-13-8-17-10-3-1-2-4-11(10)19-13/h1-4,6-8H,(H2,18,19,20,21,22)
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n/an/a 1.00E+4n/an/an/an/an/an/a



CSAR



Assay Description
Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)


CSAR 1: (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM91928
PNG
(Chk1_60)
Show SMILES CN(C)CCN(C)c1ccc(Cl)cc1NC(=O)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C17H20ClN7O/c1-24(2)6-7-25(3)15-5-4-12(18)8-14(15)22-17(26)23-16-11-20-13(9-19)10-21-16/h4-5,8,10-11H,6-7H2,1-3H3,(H2,21,22,23,26)
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n/an/a 11n/an/an/an/an/an/a



CSAR



Assay Description
Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)


CSAR 1: (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM91962
PNG
(Chk1_93)
Show SMILES O=C(Nc1cc(=O)[nH][nH]1)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C9H5N7O2/c10-2-5-3-12-7(4-11-5)14-9(18)13-6-1-8(17)16-15-6/h1,3-4H,(H2,12,13,14,18)
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n/an/a 1.00E+4n/an/an/an/an/an/a



CSAR



Assay Description
Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)


CSAR 1: (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM91956
PNG
(Chk1_88)
Show SMILES Oc1cccc2cc(NC(=O)Nc3cnc(cn3)C#N)ccc12
Show InChI InChI=1S/C16H11N5O2/c17-7-12-8-19-15(9-18-12)21-16(23)20-11-4-5-13-10(6-11)2-1-3-14(13)22/h1-6,8-9,22H,(H2,19,20,21,23)
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n/an/a 32n/an/an/an/an/an/a



CSAR



Assay Description
Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)


CSAR 1: (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM91957
PNG
(Chk1_89)
Show SMILES OC(=O)c1ccc2cc(NC(=O)Nc3cnc(cn3)C#N)ccc2c1
Show InChI InChI=1S/C17H11N5O3/c18-7-14-8-20-15(9-19-14)22-17(25)21-13-4-3-10-5-12(16(23)24)2-1-11(10)6-13/h1-6,8-9H,(H,23,24)(H2,20,21,22,25)
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n/an/a 40n/an/an/an/an/an/a



CSAR



Assay Description
Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)


CSAR 1: (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM91854
PNG
(Chk1_13)
Show SMILES Nc1ccc(Cl)cc1NC(=O)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C12H9ClN6O/c13-7-1-2-9(15)10(3-7)18-12(20)19-11-6-16-8(4-14)5-17-11/h1-3,5-6H,15H2,(H2,17,18,19,20)
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n/an/a 535n/an/an/an/an/an/a



CSAR



Assay Description
Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)


CSAR 1: (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase CHK2


(Homo sapiens (Human))
BDBM50359815
PNG
(CHEMBL1928696)
Show SMILES N#Cc1cnc(Nc2cc3ccccc3cn2)cn1
Show InChI InChI=1S/C14H9N5/c15-6-12-8-18-14(9-16-12)19-13-5-10-3-1-2-4-11(10)7-17-13/h1-5,7-9H,(H,17,18,19)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Competitive inhibition of human CHK2 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
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM14639
PNG
(3-(5-cyanopyrazin-2-yl)-1-(4-formyl-2-methoxypheny...)
Show SMILES COc1cc(C=O)ccc1NC(=O)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C14H11N5O3/c1-22-12-4-9(8-20)2-3-11(12)18-14(21)19-13-7-16-10(5-15)6-17-13/h2-4,6-8H,1H3,(H2,17,18,19,21)
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n/an/a 45n/an/an/an/an/an/a



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...


Bioorg Med Chem Lett 16: 2293-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.028
BindingDB Entry DOI: 10.7270/Q26971TD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM91958
PNG
(Chk1_9)
Show SMILES [O-][N+](=O)c1ccc(NC(=O)Nc2cnc(cn2)C#N)cc1
Show InChI InChI=1S/C12H8N6O3/c13-5-9-6-15-11(7-14-9)17-12(19)16-8-1-3-10(4-2-8)18(20)21/h1-4,6-7H,(H2,15,16,17,19)
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n/an/a 1.00E+4n/an/an/an/an/an/a



CSAR



Assay Description
Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)


CSAR 1: (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)