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13 molecules are shown

Wt: 305.2
BDBM91956
Wt: 284.2
BDBM91958
Wt: 305.2
BDBM91959
Wt: 291.2
BDBM91960
Wt: 245.1
BDBM91962
Wt: 345.3
BDBM91836
Wt: 349.3
BDBM91891
Wt: 298.6
BDBM91894
Wt: 349.3
BDBM91908
Wt: 373.8
BDBM91928
Wt: 290.2
BDBM91941
Wt: 288.6
BDBM91854
Wt: 342.7
BDBM50414082

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 26 hits for monomerid = 91956,91958,91959,91960,91962,91836,91891,91894,91908,91928,91941,91854,50414082   
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)
BDBM50414082
PNG
(CHEMBL550209)
Show SMILES Clc1ccc(N2CCCC2)c(NC(=O)Nc2cnc(cn2)C#N)c1
Show InChI InChI=1S/C16H15ClN6O/c17-11-3-4-14(23-5-1-2-6-23)13(7-11)21-16(24)22-15-10-19-12(8-18)9-20-15/h3-4,7,9-10H,1-2,5-6H2,(H2,20,21,22,24)
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3.20n/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
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))
BDBM91908
PNG
(Chk1_42)
Show SMILES OC1CCN(C1)c1ccc(cc1NC(=O)Nc1cnc(cn1)C#N)C#N
Show InChI InChI=1S/C17H15N7O2/c18-6-11-1-2-15(24-4-3-13(25)10-24)14(5-11)22-17(26)23-16-9-20-12(7-19)8-21-16/h1-2,5,8-9,13,25H,3-4,10H2,(H2,21,22,23,26)
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D3R
311n/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
CHK1_Kinase


(Homo sapiens (Human))
BDBM91891
PNG
(Chk1_26)
Show SMILES CCCN(CC)c1ccc(cc1NC(=O)Nc1cnc(cn1)C#N)C#N
Show InChI InChI=1S/C18H19N7O/c1-3-7-25(4-2)16-6-5-13(9-19)8-15(16)23-18(26)24-17-12-21-14(10-20)11-22-17/h5-6,8,11-12H,3-4,7H2,1-2H3,(H2,22,23,24,26)
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D3R
1.07E+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
CHK1_Kinase


(Homo sapiens (Human))
BDBM91891
PNG
(Chk1_26)
Show SMILES CCCN(CC)c1ccc(cc1NC(=O)Nc1cnc(cn1)C#N)C#N
Show InChI InChI=1S/C18H19N7O/c1-3-7-25(4-2)16-6-5-13(9-19)8-15(16)23-18(26)24-17-12-21-14(10-20)11-22-17/h5-6,8,11-12H,3-4,7H2,1-2H3,(H2,22,23,24,26)
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D3R
2.78E+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
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
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
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
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)
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)
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)
BDBM91908
PNG
(Chk1_42)
Show SMILES OC1CCN(C1)c1ccc(cc1NC(=O)Nc1cnc(cn1)C#N)C#N
Show InChI InChI=1S/C17H15N7O2/c18-6-11-1-2-15(24-4-3-13(25)10-24)14(5-11)22-17(26)23-16-9-20-12(7-19)8-21-16/h1-2,5,8-9,13,25H,3-4,10H2,(H2,21,22,23,26)
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n/an/a 311n/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)
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)
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)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
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)
BDBM91891
PNG
(Chk1_26)
Show SMILES CCCN(CC)c1ccc(cc1NC(=O)Nc1cnc(cn1)C#N)C#N
Show InChI InChI=1S/C18H19N7O/c1-3-7-25(4-2)16-6-5-13(9-19)8-15(16)23-18(26)24-17-12-21-14(10-20)11-22-17/h5-6,8,11-12H,3-4,7H2,1-2H3,(H2,22,23,24,26)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 1.07E+3n/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)