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7 similar compounds to monomer 91837

Compile data set for download or QSAR
Wt: 452.4
BDBM91951
Wt: 419.3
BDBM91826
Wt: 375.3
BDBM91967
Wt: 376.3
BDBM91968
Wt: 470.4
BDBM91835
Wt: 481.4
BDBM91839
Wt: 361.3
BDBM50218722

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 14 hits for monomerid = 91951,91826,91967,91968,91835,91839,50218722   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
CHK1_Kinase


(Homo sapiens (Human))
BDBM91826
PNG
(Chk1_100)
Show SMILES COc1cc(ccc1[N+]([O-])=O)-c1ccc2c(Nc3ccc(NC(N)=O)cc3NC2=O)c1
Show InChI InChI=1S/C21H17N5O5/c1-31-19-9-12(3-7-18(19)26(29)30)11-2-5-14-16(8-11)24-15-6-4-13(23-21(22)28)10-17(15)25-20(14)27/h2-10,24H,1H3,(H,25,27)(H3,22,23,28)
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D3R
6.41n/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 (Human))
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))
BDBM91968
PNG
(Chk1_99)
Show SMILES COc1cc(ccc1[N+]([O-])=O)-c1ccc2c(Nc3ccc(N)cc3NC2=O)c1
Show InChI InChI=1S/C20H16N4O4/c1-28-19-9-12(3-7-18(19)24(26)27)11-2-5-14-16(8-11)22-15-6-4-13(21)10-17(15)23-20(14)25/h2-10,22H,21H2,1H3,(H,23,25)
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D3R
16.6n/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))
BDBM91839
PNG
(Chk1_112)
Show SMILES COc1cc(ccc1[N+]([O-])=O)-c1ccc2c(Nc3ccc(NC(=O)c4ccccn4)cc3NC2=O)c1
Show InChI InChI=1S/C26H19N5O5/c1-36-24-13-16(6-10-23(24)31(34)35)15-5-8-18-21(12-15)29-19-9-7-17(14-22(19)30-25(18)32)28-26(33)20-4-2-3-11-27-20/h2-14,29H,1H3,(H,28,33)(H,30,32)
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D3R
66.6n/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))
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
CHK1_Kinase


(Homo sapiens (Human))
BDBM91967
PNG
(Chk1_98)
Show SMILES COc1cc(ccc1[N+]([O-])=O)-c1ccc2c(c1)N(C)c1ccccc1NC2=O
Show InChI InChI=1S/C21H17N3O4/c1-23-17-6-4-3-5-16(17)22-21(25)15-9-7-13(11-19(15)23)14-8-10-18(24(26)27)20(12-14)28-2/h3-12H,1-2H3,(H,22,25)
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D3R
1.64E+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
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91968
PNG
(Chk1_99)
Show SMILES COc1cc(ccc1[N+]([O-])=O)-c1ccc2c(Nc3ccc(N)cc3NC2=O)c1
Show InChI InChI=1S/C20H16N4O4/c1-28-19-9-12(3-7-18(19)24(26)27)11-2-5-14-16(8-11)22-15-6-4-13(21)10-17(15)23-20(14)25/h2-10,22H,21H2,1H3,(H,23,25)
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n/an/a 17n/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 (Human))
BDBM91826
PNG
(Chk1_100)
Show SMILES COc1cc(ccc1[N+]([O-])=O)-c1ccc2c(Nc3ccc(NC(N)=O)cc3NC2=O)c1
Show InChI InChI=1S/C21H17N5O5/c1-31-19-9-12(3-7-18(19)26(29)30)11-2-5-14-16(8-11)24-15-6-4-13(23-21(22)28)10-17(15)25-20(14)27/h2-10,24H,1H3,(H,25,27)(H3,22,23,28)
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n/an/a 6n/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 (Human))
BDBM91839
PNG
(Chk1_112)
Show SMILES COc1cc(ccc1[N+]([O-])=O)-c1ccc2c(Nc3ccc(NC(=O)c4ccccn4)cc3NC2=O)c1
Show InChI InChI=1S/C26H19N5O5/c1-36-24-13-16(6-10-23(24)31(34)35)15-5-8-18-21(12-15)29-19-9-7-17(14-22(19)30-25(18)32)28-26(33)20-4-2-3-11-27-20/h2-14,29H,1H3,(H,28,33)(H,30,32)
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n/an/a 67n/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
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91835
PNG
(Chk1_109)
Show SMILES COc1cc(ccc1[N+]([O-])=O)-c1ccc2c(Nc3ccc(NC(=O)c4ccn[nH]4)cc3NC2=O)c1
Show InChI InChI=1S/C24H18N6O5/c1-35-22-11-14(3-7-21(22)30(33)34)13-2-5-16-19(10-13)27-17-6-4-15(12-20(17)28-23(16)31)26-24(32)18-8-9-25-29-18/h2-12,27H,1H3,(H,25,29)(H,26,32)(H,28,31)
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n/an/a 9n/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
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91967
PNG
(Chk1_98)
Show SMILES COc1cc(ccc1[N+]([O-])=O)-c1ccc2c(c1)N(C)c1ccccc1NC2=O
Show InChI InChI=1S/C21H17N3O4/c1-23-17-6-4-3-5-16(17)22-21(25)15-9-7-13(11-19(15)23)14-8-10-18(24(26)27)20(12-14)28-2/h3-12H,1-2H3,(H,22,25)
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n/an/a 1.64E+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 (Human))
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 (Human))
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 (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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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)