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12 molecules are shown

Wt: 452.4
BDBM91951
Wt: 360.3
BDBM91939
Wt: 331.3
BDBM50218727
Wt: 341.3
BDBM50218732
Wt: 316.3
BDBM50218735
Wt: 330.3
BDBM50218737
Wt: 359.3
BDBM50218740
Wt: 346.3
BDBM50218741
Wt: 358.3
BDBM50218717
Wt: 350.7
BDBM50218721
Wt: 361.3
BDBM50218722
Wt: 374.3
BDBM50218724

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 18 hits for monomerid = 91951,91939,50218727,50218732,50218735,50218737,50218740,50218741,50218717,50218721,50218722,50218724   
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)
BDBM50218722
PNG
(3-(3-methoxy-4-nitro-phenyl)-5,10-dihydro-dibenzo[...)
Show SMILES COc1cc(ccc1[N+]([O-])=O)-c1ccc2c(Nc3ccccc3NC2=O)c1
Show InChI InChI=1S/C20H15N3O4/c1-27-19-11-13(7-9-18(19)23(25)26)12-6-8-14-17(10-12)21-15-4-2-3-5-16(15)22-20(14)24/h2-11,21H,1H3,(H,22,24)
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10n/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)
CHK1_Kinase


(Homo sapiens (Human))
BDBM91939
PNG
(Chk1_70)
Show SMILES COc1cc(ccc1C(O)=O)-c1ccc2c(Nc3ccccc3NC2=O)c1
Show InChI InChI=1S/C21H16N2O4/c1-27-19-11-13(7-9-15(19)21(25)26)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)(H,25,26)
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D3R
76.8n/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)
BDBM91939
PNG
(Chk1_70)
Show SMILES COc1cc(ccc1C(O)=O)-c1ccc2c(Nc3ccccc3NC2=O)c1
Show InChI InChI=1S/C21H16N2O4/c1-27-19-11-13(7-9-15(19)21(25)26)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)(H,25,26)
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79n/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)
BDBM91939
PNG
(Chk1_70)
Show SMILES COc1cc(ccc1C(O)=O)-c1ccc2c(Nc3ccccc3NC2=O)c1
Show InChI InChI=1S/C21H16N2O4/c1-27-19-11-13(7-9-15(19)21(25)26)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)(H,25,26)
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79n/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))
BDBM91951
PNG
(Chk1_83)
Show SMILES COc1cc(ccc1[N+]([O-])=O)-c1ccc2c(Nc3ccc(cc3NC2=O)-c2cccc(N)c2)c1
Show InChI InChI=1S/C26H20N4O4/c1-34-25-14-18(7-10-24(25)30(32)33)16-5-8-20-22(12-16)28-21-9-6-17(13-23(21)29-26(20)31)15-3-2-4-19(27)11-15/h2-14,28H,27H2,1H3,(H,29,31)
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D3R
146n/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)
BDBM50218741
PNG
(8-amino-3-(3-methoxy-4-nitrophenyl)-5H-dibenzo[b,e...)
Show SMILES COc1cc(ccc1N)-c1ccc2c(Nc3ccc(N)cc3NC2=O)c1
Show InChI InChI=1S/C20H18N4O2/c1-26-19-9-12(3-6-15(19)22)11-2-5-14-17(8-11)23-16-7-4-13(21)10-18(16)24-20(14)25/h2-10,23H,21-22H2,1H3,(H,24,25)
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n/an/a 17n/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)
BDBM50218740
PNG
(2-methoxy-4-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][...)
Show SMILES COc1cc(ccc1C(N)=O)-c1ccc2c(Nc3ccccc3NC2=O)c1
Show InChI InChI=1S/C21H17N3O3/c1-27-19-11-13(7-9-15(19)20(22)25)12-6-8-14-18(10-12)23-16-4-2-3-5-17(16)24-21(14)26/h2-11,23H,1H3,(H2,22,25)(H,24,26)
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n/an/a 88n/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)
BDBM50218717
PNG
(3-(4-acetyl-3-methoxy-phenyl)-5,10-dihydro-dibenzo...)
Show SMILES COc1cc(ccc1C(C)=O)-c1ccc2c(Nc3ccccc3NC2=O)c1
Show InChI InChI=1S/C22H18N2O3/c1-13(25)16-9-7-15(12-21(16)27-2)14-8-10-17-20(11-14)23-18-5-3-4-6-19(18)24-22(17)26/h3-12,23H,1-2H3,(H,24,26)
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n/an/a 48n/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)
BDBM50218724
PNG
(CHEMBL395277 | methyl 2-methoxy-4-(11-oxo-10,11-di...)
Show SMILES COC(=O)c1ccc(cc1OC)-c1ccc2c(Nc3ccccc3NC2=O)c1
Show InChI InChI=1S/C22H18N2O4/c1-27-20-12-14(8-10-16(20)22(26)28-2)13-7-9-15-19(11-13)23-17-5-3-4-6-18(17)24-21(15)25/h3-12,23H,1-2H3,(H,24,25)
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n/an/a 53n/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)
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)
BDBM50218732
PNG
(2-methoxy-4-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][...)
Show SMILES COc1cc(ccc1C#N)-c1ccc2c(Nc3ccccc3NC2=O)c1
Show InChI InChI=1S/C21H15N3O2/c1-26-20-11-14(6-7-15(20)12-22)13-8-9-16-19(10-13)23-17-4-2-3-5-18(17)24-21(16)25/h2-11,23H,1H3,(H,24,25)
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n/an/a 33n/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)
BDBM50218722
PNG
(3-(3-methoxy-4-nitro-phenyl)-5,10-dihydro-dibenzo[...)
Show SMILES COc1cc(ccc1[N+]([O-])=O)-c1ccc2c(Nc3ccccc3NC2=O)c1
Show InChI InChI=1S/C20H15N3O4/c1-27-19-11-13(7-9-18(19)23(25)26)12-6-8-14-17(10-12)21-15-4-2-3-5-16(15)22-20(14)24/h2-11,21H,1H3,(H,22,24)
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n/an/a 10n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant Chk1


Bioorg Med Chem Lett 18: 2311-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.080
BindingDB Entry DOI: 10.7270/Q2XG9S16
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50218735
PNG
(3-(3-methoxy-phenyl)-5,10-dihydro-dibenzo[b,e][1,4...)
Show SMILES COc1cccc(c1)-c1ccc2c(Nc3ccccc3NC2=O)c1
Show InChI InChI=1S/C20H16N2O2/c1-24-15-6-4-5-13(11-15)14-9-10-16-19(12-14)21-17-7-2-3-8-18(17)22-20(16)23/h2-12,21H,1H3,(H,22,23)
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n/an/a 500n/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)
BDBM50218737
PNG
(3-(3-ethoxy-phenyl)-5,10-dihydro-dibenzo[b,e][1,4]...)
Show SMILES CCOc1cccc(c1)-c1ccc2c(Nc3ccccc3NC2=O)c1
Show InChI InChI=1S/C21H18N2O2/c1-2-25-16-7-5-6-14(12-16)15-10-11-17-20(13-15)22-18-8-3-4-9-19(18)23-21(17)24/h3-13,22H,2H2,1H3,(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)
BDBM50218722
PNG
(3-(3-methoxy-4-nitro-phenyl)-5,10-dihydro-dibenzo[...)
Show SMILES COc1cc(ccc1[N+]([O-])=O)-c1ccc2c(Nc3ccccc3NC2=O)c1
Show InChI InChI=1S/C20H15N3O4/c1-27-19-11-13(7-9-18(19)23(25)26)12-6-8-14-17(10-12)21-15-4-2-3-5-16(15)22-20(14)24/h2-11,21H,1H3,(H,22,24)
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n/an/a 10n/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)
BDBM50218727
PNG
(3-(4-amino-3-methoxy-phenyl)-5,10-dihydro-dibenzo[...)
Show SMILES COc1cc(ccc1N)-c1ccc2c(Nc3ccccc3NC2=O)c1
Show InChI InChI=1S/C20H17N3O2/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,21H2,1H3,(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)
BDBM91951
PNG
(Chk1_83)
Show SMILES COc1cc(ccc1[N+]([O-])=O)-c1ccc2c(Nc3ccc(cc3NC2=O)-c2cccc(N)c2)c1
Show InChI InChI=1S/C26H20N4O4/c1-34-25-14-18(7-10-24(25)30(32)33)16-5-8-20-22(12-16)28-21-9-6-17(13-23(21)29-26(20)31)15-3-2-4-19(27)11-15/h2-14,28H,27H2,1H3,(H,29,31)
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n/an/a 146n/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)
BDBM91939
PNG
(Chk1_70)
Show SMILES COc1cc(ccc1C(O)=O)-c1ccc2c(Nc3ccccc3NC2=O)c1
Show InChI InChI=1S/C21H16N2O4/c1-27-19-11-13(7-9-15(19)21(25)26)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)(H,25,26)
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n/an/a 77n/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)