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13 molecules are shown

Wt: 297.2
BDBM14639
Wt: 305.2
BDBM91956
Wt: 333.3
BDBM91957
Wt: 284.2
BDBM91958
Wt: 345.3
BDBM91836
Wt: 298.6
BDBM91894
Wt: 314.2
BDBM91927
Wt: 290.2
BDBM91941
Wt: 367.2
BDBM91942
Wt: 288.6
BDBM91854
Wt: 326.3
BDBM50224621
Wt: 303.7
BDBM50414201
Wt: 305.2
BDBM50414229

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 26 hits for monomerid = 14639,91956,91957,91958,91836,91894,91927,91941,91942,91854,50224621,50414201,50414229   
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
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50414229
PNG
(CHEMBL560210)
Show SMILES Oc1cc2ccccc2cc1NC(=O)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C16H11N5O2/c17-7-12-8-19-15(9-18-12)21-16(23)20-13-5-10-3-1-2-4-11(10)6-14(13)22/h1-6,8-9,22H,(H2,19,20,21,23)
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4n/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
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



CSAR



Assay Description
ChemBL affinity - Published Abbott papers


CSAR 1: (2012)

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



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)
CHK1_Kinase


(Homo sapiens (Human))
BDBM91942
PNG
(Chk1_73)
Show SMILES OC(=O)c1ccc(NC(=O)Nc2cnc(cn2)C#N)c(OC(F)(F)F)c1
Show InChI InChI=1S/C14H8F3N5O4/c15-14(16,17)26-10-3-7(12(23)24)1-2-9(10)21-13(25)22-11-6-19-8(4-18)5-20-11/h1-3,5-6H,(H,23,24)(H2,20,21,22,25)
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D3R
168n/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))
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
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50414201
PNG
(CHEMBL558868)
Show SMILES COc1ccc(Cl)cc1NC(=O)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C13H10ClN5O2/c1-21-11-3-2-8(14)4-10(11)18-13(20)19-12-7-16-9(5-15)6-17-12/h2-4,6-7H,1H3,(H2,17,18,19,20)
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3.16E+3n/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
CHK1_Kinase


(Homo sapiens (Human))
BDBM91927
PNG
(Chk1_6)
Show SMILES COc1cc(ccc1NC(=O)Nc1cnc(cn1)C#N)[N+]([O-])=O
Show InChI InChI=1S/C13H10N6O4/c1-23-11-4-9(19(21)22)2-3-10(11)17-13(20)18-12-7-15-8(5-14)6-16-12/h2-4,6-7H,1H3,(H2,16,17,18,20)
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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))
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))
BDBM91836
PNG
(Chk1_11)
Show SMILES COc1ccc(cc1NC(=O)Nc1cnc(cn1)C#N)-c1ccccc1
Show InChI InChI=1S/C19H15N5O2/c1-26-17-8-7-14(13-5-3-2-4-6-13)9-16(17)23-19(25)24-18-12-21-15(10-20)11-22-18/h2-9,11-12H,1H3,(H2,22,23,24,25)
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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
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)
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)
BDBM91942
PNG
(Chk1_73)
Show SMILES OC(=O)c1ccc(NC(=O)Nc2cnc(cn2)C#N)c(OC(F)(F)F)c1
Show InChI InChI=1S/C14H8F3N5O4/c15-14(16,17)26-10-3-7(12(23)24)1-2-9(10)21-13(25)22-11-6-19-8(4-18)5-20-11/h1-3,5-6H,(H,23,24)(H2,20,21,22,25)
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n/an/a 168n/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)
BDBM91927
PNG
(Chk1_6)
Show SMILES COc1cc(ccc1NC(=O)Nc1cnc(cn1)C#N)[N+]([O-])=O
Show InChI InChI=1S/C13H10N6O4/c1-23-11-4-9(19(21)22)2-3-10(11)17-13(20)18-12-7-15-8(5-14)6-16-12/h2-4,6-7H,1H3,(H2,16,17,18,20)
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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)
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)
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)
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)
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 Chk1


(Homo sapiens)
BDBM91836
PNG
(Chk1_11)
Show SMILES COc1ccc(cc1NC(=O)Nc1cnc(cn1)C#N)-c1ccccc1
Show InChI InChI=1S/C19H15N5O2/c1-26-17-8-7-14(13-5-3-2-4-6-13)9-16(17)23-19(25)24-18-12-21-15(10-20)11-22-18/h2-9,11-12H,1H3,(H2,22,23,24,25)
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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)
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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PC cid
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PDB
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PDB
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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)