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15 molecules are shown

Compile data set for download or QSAR
Wt: 297.3
BDBM91860
Wt: 335.7
BDBM91863
Wt: 318.7
BDBM91961
Wt: 302.7
BDBM91899
Wt: 379.7
BDBM91901
Wt: 329.3
BDBM91916
Wt: 311.3
BDBM50218731
Wt: 244.6
BDBM50218734
Purchase
Wt: 328.3
BDBM50218736
Wt: 328.3
BDBM50218707
Wt: 311.3
BDBM50218708
Wt: 286.3
BDBM50218714
Wt: 350.7
BDBM50218721
Wt: 328.3
BDBM50218725
Wt: 317.3
BDBM50414119

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 24 hits for monomerid = 91860,91863,91961,91899,91901,91916,50218731,50218734,50218736,50218707,50218708,50218714,50218721,50218725,50414119   
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))
BDBM91899
PNG
(Chk1_33)
Show SMILES OC(=O)Cc1ccc2Nc3cc(Cl)ccc3C(=O)Nc2c1
Show InChI InChI=1S/C15H11ClN2O3/c16-9-2-3-10-12(7-9)17-11-4-1-8(6-14(19)20)5-13(11)18-15(10)21/h1-5,7,17H,6H2,(H,18,21)(H,19,20)
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D3R
106n/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))
BDBM91901
PNG
(Chk1_35)
Show SMILES OC(=O)c1ccc(Cl)cc1Nc1ccc2c(Nc3ccccc3NC2=O)c1
Show InChI InChI=1S/C20H14ClN3O3/c21-11-5-7-14(20(26)27)17(9-11)22-12-6-8-13-18(10-12)23-15-3-1-2-4-16(15)24-19(13)25/h1-10,22-23H,(H,24,25)(H,26,27)
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D3R
263n/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)
BDBM91916
PNG
(Chk1_5)
Show SMILES NC(=O)c1ccccc1-c1ccc2c(Nc3ccccc3NC2=O)c1
Show InChI InChI=1S/C20H15N3O2/c21-19(24)14-6-2-1-5-13(14)12-9-10-15-18(11-12)22-16-7-3-4-8-17(16)23-20(15)25/h1-11,22H,(H2,21,24)(H,23,25)
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398n/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))
BDBM91860
PNG
(Chk1_137)
Show SMILES COC(=O)Cc1ccc2Nc3cc(N)ccc3C(=O)Nc2c1
Show InChI InChI=1S/C16H15N3O3/c1-22-15(20)7-9-2-5-12-14(6-9)19-16(21)11-4-3-10(17)8-13(11)18-12/h2-6,8,18H,7,17H2,1H3,(H,19,21)
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D3R
2.44E+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)
BDBM50414119
PNG
(CHEMBL563638)
Show SMILES Oc1ccc(Nc2ccc3c(Nc4ccccc4NC3=O)c2)cc1
Show InChI InChI=1S/C19H15N3O2/c23-14-8-5-12(6-9-14)20-13-7-10-15-18(11-13)21-16-3-1-2-4-17(16)22-19(15)24/h1-11,20-21,23H,(H,22,24)
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3.98E+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))
BDBM91961
PNG
(Chk1_92)
Show SMILES OC(C(O)=O)c1ccc2Nc3cc(Cl)ccc3C(=O)Nc2c1
Show InChI InChI=1S/C15H11ClN2O4/c16-8-2-3-9-11(6-8)17-10-4-1-7(13(19)15(21)22)5-12(10)18-14(9)20/h1-6,13,17,19H,(H,18,20)(H,21,22)
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D3R
6.64E+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))
BDBM91863
PNG
(Chk1_14)
Show SMILES Clc1ccc(Nc2ccc3c(Nc4ccccc4NC3=O)c2)cc1
Show InChI InChI=1S/C19H14ClN3O/c20-12-5-7-13(8-6-12)21-14-9-10-15-18(11-14)22-16-3-1-2-4-17(16)23-19(15)24/h1-11,21-22H,(H,23,24)
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>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)
BDBM50218734
PNG
(8-chloro-5,10-dihydro-dibenzo[b,e][1,4]diazepin-11...)
Show SMILES Clc1ccc2Nc3ccccc3C(=O)Nc2c1
Show InChI InChI=1S/C13H9ClN2O/c14-8-5-6-11-12(7-8)16-13(17)9-3-1-2-4-10(9)15-11/h1-7,15H,(H,16,17)
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1.58E+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
3D
3D Structure (crystal)
CHK1_Kinase


(Homo sapiens (Human))
BDBM50218734
PNG
(8-chloro-5,10-dihydro-dibenzo[b,e][1,4]diazepin-11...)
Show SMILES Clc1ccc2Nc3ccccc3C(=O)Nc2c1
Show InChI InChI=1S/C13H9ClN2O/c14-8-5-6-11-12(7-8)16-13(17)9-3-1-2-4-10(9)15-11/h1-7,15H,(H,16,17)
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D3R
1.72E+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)
BDBM91863
PNG
(Chk1_14)
Show SMILES Clc1ccc(Nc2ccc3c(Nc4ccccc4NC3=O)c2)cc1
Show InChI InChI=1S/C19H14ClN3O/c20-12-5-7-13(8-6-12)21-14-9-10-15-18(11-14)22-16-3-1-2-4-17(16)23-19(15)24/h1-11,21-22H,(H,23,24)
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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)
BDBM50218734
PNG
(8-chloro-5,10-dihydro-dibenzo[b,e][1,4]diazepin-11...)
Show SMILES Clc1ccc2Nc3ccccc3C(=O)Nc2c1
Show InChI InChI=1S/C13H9ClN2O/c14-8-5-6-11-12(7-8)16-13(17)9-3-1-2-4-10(9)15-11/h1-7,15H,(H,16,17)
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n/an/a 1.72E+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 (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50218734
PNG
(8-chloro-5,10-dihydro-dibenzo[b,e][1,4]diazepin-11...)
Show SMILES Clc1ccc2Nc3ccccc3C(=O)Nc2c1
Show InChI InChI=1S/C13H9ClN2O/c14-8-5-6-11-12(7-8)16-13(17)9-3-1-2-4-10(9)15-11/h1-7,15H,(H,16,17)
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n/an/a 1.70E+4n/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)
BDBM50218707
PNG
(3-(4-acetyl-phenyl)-5,10-dihydro-dibenzo[b,e][1,4]...)
Show SMILES CC(=O)c1ccc(cc1)-c1ccc2c(Nc3ccccc3NC2=O)c1
Show InChI InChI=1S/C21H16N2O2/c1-13(24)14-6-8-15(9-7-14)16-10-11-17-20(12-16)22-18-4-2-3-5-19(18)23-21(17)25/h2-12,22H,1H3,(H,23,25)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Chk1


J Med Chem 50: 4162-76 (2007)


Article DOI: 10.1021/jm070105d
BindingDB Entry DOI: 10.7270/Q22J6BKS
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50218725
PNG
(3-(2-acetyl-phenyl)-5,10-dihydro-dibenzo[b,e][1,4]...)
Show SMILES CC(=O)c1ccccc1-c1ccc2c(Nc3ccccc3NC2=O)c1
Show InChI InChI=1S/C21H16N2O2/c1-13(24)15-6-2-3-7-16(15)14-10-11-17-20(12-14)22-18-8-4-5-9-19(18)23-21(17)25/h2-12,22H,1H3,(H,23,25)
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n/an/a 8.00E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Chk1


J Med Chem 50: 4162-76 (2007)


Article DOI: 10.1021/jm070105d
BindingDB Entry DOI: 10.7270/Q22J6BKS
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50218736
PNG
(3-(3-acetyl-phenyl)-5,10-dihydro-dibenzo[b,e][1,4]...)
Show SMILES CC(=O)c1cccc(c1)-c1ccc2c(Nc3ccccc3NC2=O)c1
Show InChI InChI=1S/C21H16N2O2/c1-13(24)14-5-4-6-15(11-14)16-9-10-17-20(12-16)22-18-7-2-3-8-19(18)23-21(17)25/h2-12,22H,1H3,(H,23,25)
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n/an/a 2.10E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Chk1


J Med Chem 50: 4162-76 (2007)


Article DOI: 10.1021/jm070105d
BindingDB Entry DOI: 10.7270/Q22J6BKS
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50218731
PNG
(3-(3-cyano-phenyl)-5,10-dihydro-dibenzo[b,e][1,4]d...)
Show SMILES O=C1Nc2ccccc2Nc2cc(ccc12)-c1cccc(c1)C#N
Show InChI InChI=1S/C20H13N3O/c21-12-13-4-3-5-14(10-13)15-8-9-16-19(11-15)22-17-6-1-2-7-18(17)23-20(16)24/h1-11,22H,(H,23,24)
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n/an/a 970n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Chk1


J Med Chem 50: 4162-76 (2007)


Article DOI: 10.1021/jm070105d
BindingDB Entry DOI: 10.7270/Q22J6BKS
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50218708
PNG
(3-(4-cyano-phenyl)-5,10-dihydro-dibenzo[b,e][1,4]d...)
Show SMILES O=C1Nc2ccccc2Nc2cc(ccc12)-c1ccc(cc1)C#N
Show InChI InChI=1S/C20H13N3O/c21-12-13-5-7-14(8-6-13)15-9-10-16-19(11-15)22-17-3-1-2-4-18(17)23-20(16)24/h1-11,22H,(H,23,24)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Chk1


J Med Chem 50: 4162-76 (2007)


Article DOI: 10.1021/jm070105d
BindingDB Entry DOI: 10.7270/Q22J6BKS
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50218714
PNG
(3-phenyl-5,10-dihydro-dibenzo[b,e][1,4]diazepin-11...)
Show SMILES O=C1Nc2ccccc2Nc2cc(ccc12)-c1ccccc1
Show InChI InChI=1S/C19H14N2O/c22-19-15-11-10-14(13-6-2-1-3-7-13)12-18(15)20-16-8-4-5-9-17(16)21-19/h1-12,20H,(H,21,22)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Chk1


J Med Chem 50: 4162-76 (2007)


Article DOI: 10.1021/jm070105d
BindingDB Entry DOI: 10.7270/Q22J6BKS
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50218734
PNG
(8-chloro-5,10-dihydro-dibenzo[b,e][1,4]diazepin-11...)
Show SMILES Clc1ccc2Nc3ccccc3C(=O)Nc2c1
Show InChI InChI=1S/C13H9ClN2O/c14-8-5-6-11-12(7-8)16-13(17)9-3-1-2-4-10(9)15-11/h1-7,15H,(H,16,17)
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n/an/a 1.70E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Chk1


J Med Chem 50: 4162-76 (2007)


Article DOI: 10.1021/jm070105d
BindingDB Entry DOI: 10.7270/Q22J6BKS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50218721
PNG
(3-(4-chloro-3-methoxy-phenyl)-5,10-dihydro-dibenzo...)
Show SMILES COc1cc(ccc1Cl)-c1ccc2c(Nc3ccccc3NC2=O)c1
Show InChI InChI=1S/C20H15ClN2O2/c1-25-19-11-13(7-9-15(19)21)12-6-8-14-18(10-12)22-16-4-2-3-5-17(16)23-20(14)24/h2-11,22H,1H3,(H,23,24)
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n/an/a 91n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Chk1


J Med Chem 50: 4162-76 (2007)


Article DOI: 10.1021/jm070105d
BindingDB Entry DOI: 10.7270/Q22J6BKS
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM91901
PNG
(Chk1_35)
Show SMILES OC(=O)c1ccc(Cl)cc1Nc1ccc2c(Nc3ccccc3NC2=O)c1
Show InChI InChI=1S/C20H14ClN3O3/c21-11-5-7-14(20(26)27)17(9-11)22-12-6-8-13-18(10-12)23-15-3-1-2-4-16(15)24-19(13)25/h1-10,22-23H,(H,24,25)(H,26,27)
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n/an/a 263n/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)
BDBM91961
PNG
(Chk1_92)
Show SMILES OC(C(O)=O)c1ccc2Nc3cc(Cl)ccc3C(=O)Nc2c1
Show InChI InChI=1S/C15H11ClN2O4/c16-8-2-3-9-11(6-8)17-10-4-1-7(13(19)15(21)22)5-12(10)18-14(9)20/h1-6,13,17,19H,(H,18,20)(H,21,22)
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n/an/a 6.64E+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)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM91899
PNG
(Chk1_33)
Show SMILES OC(=O)Cc1ccc2Nc3cc(Cl)ccc3C(=O)Nc2c1
Show InChI InChI=1S/C15H11ClN2O3/c16-9-2-3-10-12(7-9)17-11-4-1-8(6-14(19)20)5-13(11)18-15(10)21/h1-5,7,17H,6H2,(H,18,21)(H,19,20)
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n/an/a 106n/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)
BDBM91860
PNG
(Chk1_137)
Show SMILES COC(=O)Cc1ccc2Nc3cc(N)ccc3C(=O)Nc2c1
Show InChI InChI=1S/C16H15N3O3/c1-22-15(20)7-9-2-5-12-14(6-9)19-16(21)11-4-3-10(17)8-13(11)18-12/h2-6,8,18H,7,17H2,1H3,(H,19,21)
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n/an/a 2.44E+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)