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12 molecules are shown

Compile data set for download or QSAR
Wt: 398.4
BDBM91895
Wt: 370.4
BDBM50214559
Wt: 384.4
BDBM50214577
Wt: 370.4
BDBM50214599
Wt: 360.3
BDBM50221585
Wt: 357.4
BDBM50221588
Wt: 317.3
BDBM50221593
Wt: 383.4
BDBM50221594
Wt: 308.3
BDBM50221607
Wt: 321.3
BDBM50221608
Wt: 322.3
BDBM50221568
Wt: 303.3
BDBM50221575

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 22 hits for monomerid = 91895,50214559,50214577,50214599,50221585,50221588,50221593,50221594,50221607,50221608,50221568,50221575   
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)
BDBM50214577
PNG
(4'-(6,7-dimethoxy-1,4-dihydro-indeno[1,2-c]pyrazol...)
Show SMILES COc1cc2Cc3c(n[nH]c3-c2cc1OC)-c1ccc(cc1)-c1ccc(O)cc1
Show InChI InChI=1S/C24H20N2O3/c1-28-21-12-17-11-20-23(25-26-24(20)19(17)13-22(21)29-2)16-5-3-14(4-6-16)15-7-9-18(27)10-8-15/h3-10,12-13,27H,11H2,1-2H3,(H,25,26)
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1.60n/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 (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50221585
PNG
(3-(4-(1H-tetrazol-5-yl)phenyl)-6,7-dimethoxy-1,4-d...)
Show SMILES COc1cc2Cc3c([nH]nc3-c3ccc(cc3)-c3nnn[nH]3)-c2cc1OC
Show InChI InChI=1S/C19H16N6O2/c1-26-15-8-12-7-14-17(20-21-18(14)13(12)9-16(15)27-2)10-3-5-11(6-4-10)19-22-24-25-23-19/h3-6,8-9H,7H2,1-2H3,(H,20,21)(H,22,23,24,25)
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13n/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))
BDBM91895
PNG
(Chk1_3)
Show SMILES COc1cc2Cc3c(n[nH]c3-c3ccc(OCc4ccccc4)cc3)-c2cc1OC
Show InChI InChI=1S/C25H22N2O3/c1-28-22-13-18-12-21-24(26-27-25(21)20(18)14-23(22)29-2)17-8-10-19(11-9-17)30-15-16-6-4-3-5-7-16/h3-11,13-14H,12,15H2,1-2H3,(H,26,27)
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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)
BDBM50214577
PNG
(4'-(6,7-dimethoxy-1,4-dihydro-indeno[1,2-c]pyrazol...)
Show SMILES COc1cc2Cc3c(n[nH]c3-c2cc1OC)-c1ccc(cc1)-c1ccc(O)cc1
Show InChI InChI=1S/C24H20N2O3/c1-28-21-12-17-11-20-23(25-26-24(20)19(17)13-22(21)29-2)16-5-3-14(4-6-16)15-7-9-18(27)10-8-15/h3-10,12-13,27H,11H2,1-2H3,(H,25,26)
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n/an/a 2n/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)
BDBM91895
PNG
(Chk1_3)
Show SMILES COc1cc2Cc3c(n[nH]c3-c3ccc(OCc4ccccc4)cc3)-c2cc1OC
Show InChI InChI=1S/C25H22N2O3/c1-28-22-13-18-12-21-24(26-27-25(21)20(18)14-23(22)29-2)17-8-10-19(11-9-17)30-15-16-6-4-3-5-7-16/h3-11,13-14H,12,15H2,1-2H3,(H,26,27)
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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)
BDBM50214577
PNG
(4'-(6,7-dimethoxy-1,4-dihydro-indeno[1,2-c]pyrazol...)
Show SMILES COc1cc2Cc3c(n[nH]c3-c2cc1OC)-c1ccc(cc1)-c1ccc(O)cc1
Show InChI InChI=1S/C24H20N2O3/c1-28-21-12-17-11-20-23(25-26-24(20)19(17)13-22(21)29-2)16-5-3-14(4-6-16)15-7-9-18(27)10-8-15/h3-10,12-13,27H,11H2,1-2H3,(H,25,26)
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n/an/a 1.60n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant CHK1


Bioorg Med Chem Lett 17: 5665-70 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.069
BindingDB Entry DOI: 10.7270/Q2ZG6S0X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50214577
PNG
(4'-(6,7-dimethoxy-1,4-dihydro-indeno[1,2-c]pyrazol...)
Show SMILES COc1cc2Cc3c(n[nH]c3-c2cc1OC)-c1ccc(cc1)-c1ccc(O)cc1
Show InChI InChI=1S/C24H20N2O3/c1-28-21-12-17-11-20-23(25-26-24(20)19(17)13-22(21)29-2)16-5-3-14(4-6-16)15-7-9-18(27)10-8-15/h3-10,12-13,27H,11H2,1-2H3,(H,25,26)
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n/an/a 1.60n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 17: 4308-15 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.027
BindingDB Entry DOI: 10.7270/Q2PZ58JV
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50214559
PNG
(3-(4'-hydroxy-biphenyl-4-yl)-6-methoxy-2,4-dihydro...)
Show SMILES COc1cc2Cc3c(n[nH]c3-c2cc1O)-c1ccc(cc1)-c1ccc(O)cc1
Show InChI InChI=1S/C23H18N2O3/c1-28-21-11-16-10-19-22(24-25-23(19)18(16)12-20(21)27)15-4-2-13(3-5-15)14-6-8-17(26)9-7-14/h2-9,11-12,26-27H,10H2,1H3,(H,24,25)
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n/an/a 5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 17: 4308-15 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.027
BindingDB Entry DOI: 10.7270/Q2PZ58JV
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50214599
PNG
(3-(4'-hydroxy-biphenyl-4-yl)-7-methoxy-2,4-dihydro...)
Show SMILES COc1cc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)cc1O
Show InChI InChI=1S/C23H18N2O3/c1-28-21-12-18-16(11-20(21)27)10-19-22(24-25-23(18)19)15-4-2-13(3-5-15)14-6-8-17(26)9-7-14/h2-9,11-12,26-27H,10H2,1H3,(H,24,25)
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n/an/a 1n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 17: 4308-15 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.027
BindingDB Entry DOI: 10.7270/Q2PZ58JV
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50221575
PNG
(4-(6-hydroxy-7-methoxy-2,4-dihydro-indeno[1,2-c]py...)
Show SMILES COc1cc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)C#N)cc1O
Show InChI InChI=1S/C18H13N3O2/c1-23-16-8-13-12(7-15(16)22)6-14-17(20-21-18(13)14)11-4-2-10(9-19)3-5-11/h2-5,7-8,22H,6H2,1H3,(H,20,21)
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n/an/a 2n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 17: 5944-51 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.102
BindingDB Entry DOI: 10.7270/Q2B56KKC
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50221593
PNG
(4'-(1,4-dihydro-indeno[1,2-c]pyrazol-3-yl)-benzoni...)
Show SMILES COc1cc2Cc3c([nH]nc3-c3ccc(cc3)C#N)-c2cc1OC
Show InChI InChI=1S/C19H15N3O2/c1-23-16-8-13-7-15-18(12-5-3-11(10-20)4-6-12)21-22-19(15)14(13)9-17(16)24-2/h3-6,8-9H,7H2,1-2H3,(H,21,22)
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n/an/a 7n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 17: 5944-51 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.102
BindingDB Entry DOI: 10.7270/Q2B56KKC
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50221607
PNG
(4-(6,7-dimethoxy-2,4-dihydro-indeno[1,2-c]pyrazol-...)
Show SMILES COc1cc2Cc3c(n[nH]c3-c2cc1OC)-c1ccc(O)cc1
Show InChI InChI=1S/C18H16N2O3/c1-22-15-8-11-7-14-17(10-3-5-12(21)6-4-10)19-20-18(14)13(11)9-16(15)23-2/h3-6,8-9,21H,7H2,1-2H3,(H,19,20)
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n/an/a 25n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 17: 5944-51 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.102
BindingDB Entry DOI: 10.7270/Q2B56KKC
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50221594
PNG
(4'-(6,7-dimethoxy-2,4-dihydro-indeno[1,2-c]pyrazol...)
Show SMILES COc1cc2Cc3c(n[nH]c3-c2cc1OC)-c1ccc(cc1)-c1cccc(N)c1
Show InChI InChI=1S/C24H21N3O2/c1-28-21-12-17-11-20-23(26-27-24(20)19(17)13-22(21)29-2)15-8-6-14(7-9-15)16-4-3-5-18(25)10-16/h3-10,12-13H,11,25H2,1-2H3,(H,26,27)
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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 Chk1


Bioorg Med Chem Lett 17: 5944-51 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.102
BindingDB Entry DOI: 10.7270/Q2B56KKC
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50214577
PNG
(4'-(6,7-dimethoxy-1,4-dihydro-indeno[1,2-c]pyrazol...)
Show SMILES COc1cc2Cc3c(n[nH]c3-c2cc1OC)-c1ccc(cc1)-c1ccc(O)cc1
Show InChI InChI=1S/C24H20N2O3/c1-28-21-12-17-11-20-23(25-26-24(20)19(17)13-22(21)29-2)16-5-3-14(4-6-16)15-7-9-18(27)10-8-15/h3-10,12-13,27H,11H2,1-2H3,(H,25,26)
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n/an/a 2n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 17: 5944-51 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.102
BindingDB Entry DOI: 10.7270/Q2B56KKC
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50221588
PNG
(6,7-dimethoxy-3-[4-(1H-pyrrol-2-yl)-phenyl]-2,4-di...)
Show SMILES COc1cc2Cc3c(n[nH]c3-c2cc1OC)-c1ccc(cc1)-c1ccc[nH]1
Show InChI InChI=1S/C22H19N3O2/c1-26-19-11-15-10-17-21(24-25-22(17)16(15)12-20(19)27-2)14-7-5-13(6-8-14)18-4-3-9-23-18/h3-9,11-12,23H,10H2,1-2H3,(H,24,25)
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n/an/a 77n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 17: 5944-51 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.102
BindingDB Entry DOI: 10.7270/Q2B56KKC
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50221608
PNG
(4-(6,7-dimethoxy-2,4-dihydro-indeno[1,2-c]pyrazol-...)
Show SMILES COc1cc2Cc3c([nH]nc3-c3ccc(CN)cc3)-c2cc1OC
Show InChI InChI=1S/C19H19N3O2/c1-23-16-8-13-7-15-18(12-5-3-11(10-20)4-6-12)21-22-19(15)14(13)9-17(16)24-2/h3-6,8-9H,7,10,20H2,1-2H3,(H,21,22)
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n/an/a 779n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 17: 5944-51 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.102
BindingDB Entry DOI: 10.7270/Q2B56KKC
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50221568
PNG
(CHEMBL247237 | [4-(6,7-dimethoxy-2,4-dihydro-inden...)
Show SMILES COc1cc2Cc3c([nH]nc3-c3ccc(CO)cc3)-c2cc1OC
Show InChI InChI=1S/C19H18N2O3/c1-23-16-8-13-7-15-18(12-5-3-11(10-22)4-6-12)20-21-19(15)14(13)9-17(16)24-2/h3-6,8-9,22H,7,10H2,1-2H3,(H,20,21)
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n/an/a 25n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 17: 5944-51 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.102
BindingDB Entry DOI: 10.7270/Q2B56KKC
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50221585
PNG
(3-(4-(1H-tetrazol-5-yl)phenyl)-6,7-dimethoxy-1,4-d...)
Show SMILES COc1cc2Cc3c([nH]nc3-c3ccc(cc3)-c3nnn[nH]3)-c2cc1OC
Show InChI InChI=1S/C19H16N6O2/c1-26-15-8-12-7-14-17(20-21-18(14)13(12)9-16(15)27-2)10-3-5-11(6-4-10)19-22-24-25-23-19/h3-6,8-9H,7H2,1-2H3,(H,20,21)(H,22,23,24,25)
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n/an/a 11n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 17: 5944-51 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.102
BindingDB Entry DOI: 10.7270/Q2B56KKC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50214559
PNG
(3-(4'-hydroxy-biphenyl-4-yl)-6-methoxy-2,4-dihydro...)
Show SMILES COc1cc2Cc3c(n[nH]c3-c2cc1O)-c1ccc(cc1)-c1ccc(O)cc1
Show InChI InChI=1S/C23H18N2O3/c1-28-21-11-16-10-19-22(24-25-23(19)18(16)12-20(21)27)15-4-2-13(3-5-15)14-6-8-17(26)9-7-14/h2-9,11-12,26-27H,10H2,1H3,(H,24,25)
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n/an/a 5n/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)
BDBM50221594
PNG
(4'-(6,7-dimethoxy-2,4-dihydro-indeno[1,2-c]pyrazol...)
Show SMILES COc1cc2Cc3c(n[nH]c3-c2cc1OC)-c1ccc(cc1)-c1cccc(N)c1
Show InChI InChI=1S/C24H21N3O2/c1-28-21-12-17-11-20-23(26-27-24(20)19(17)13-22(21)29-2)15-8-6-14(7-9-15)16-4-3-5-18(25)10-16/h3-10,12-13H,11,25H2,1-2H3,(H,26,27)
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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)
BDBM50221585
PNG
(3-(4-(1H-tetrazol-5-yl)phenyl)-6,7-dimethoxy-1,4-d...)
Show SMILES COc1cc2Cc3c([nH]nc3-c3ccc(cc3)-c3nnn[nH]3)-c2cc1OC
Show InChI InChI=1S/C19H16N6O2/c1-26-15-8-12-7-14-17(20-21-18(14)13(12)9-16(15)27-2)10-3-5-11(6-4-10)19-22-24-25-23-19/h3-6,8-9H,7H2,1-2H3,(H,20,21)(H,22,23,24,25)
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n/an/a 12n/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)
BDBM50221607
PNG
(4-(6,7-dimethoxy-2,4-dihydro-indeno[1,2-c]pyrazol-...)
Show SMILES COc1cc2Cc3c(n[nH]c3-c2cc1OC)-c1ccc(O)cc1
Show InChI InChI=1S/C18H16N2O3/c1-22-15-8-11-7-14-17(10-3-5-12(21)6-4-10)19-20-18(14)13(11)9-16(15)23-2/h3-6,8-9,21H,7H2,1-2H3,(H,19,20)
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n/an/a 24n/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)