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4 similar compounds to monomer 91845

Compile data set for download or QSAR
Wt: 446.4
BDBM91948
Wt: 538.5
BDBM91955
Wt: 593.6
BDBM91846
Wt: 607.6
BDBM91847

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 14 hits for monomerid = 91948,91955,91846,91847   
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))
BDBM91847
PNG
(Chk1_122)
Show SMILES COc1cc(ccc1[N+]([O-])=O)-c1ccc2c(Nc3ccc(cc3NC2=O)C(C)(C)C(=O)Nc2ccc(cc2)N2CCOCC2)c1
Show InChI InChI=1S/C34H33N5O6/c1-34(2,33(41)35-24-7-9-25(10-8-24)38-14-16-45-17-15-38)23-6-12-27-29(20-23)37-32(40)26-11-4-21(18-28(26)36-27)22-5-13-30(39(42)43)31(19-22)44-3/h4-13,18-20,36H,14-17H2,1-3H3,(H,35,41)(H,37,40)
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D3R
5.26n/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))
BDBM91948
PNG
(Chk1_80)
Show SMILES COc1cc(ccc1[N+]([O-])=O)-c1ccc2c(Nc3ccc(CC(=O)N(C)C)cc3NC2=O)c1
Show InChI InChI=1S/C24H22N4O5/c1-27(2)23(29)11-14-4-8-18-20(10-14)26-24(30)17-7-5-15(12-19(17)25-18)16-6-9-21(28(31)32)22(13-16)33-3/h4-10,12-13,25H,11H2,1-3H3,(H,26,30)
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D3R
5.79n/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
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91948
PNG
(Chk1_80)
Show SMILES COc1cc(ccc1[N+]([O-])=O)-c1ccc2c(Nc3ccc(CC(=O)N(C)C)cc3NC2=O)c1
Show InChI InChI=1S/C24H22N4O5/c1-27(2)23(29)11-14-4-8-18-20(10-14)26-24(30)17-7-5-15(12-19(17)25-18)16-6-9-21(28(31)32)22(13-16)33-3/h4-10,12-13,25H,11H2,1-3H3,(H,26,30)
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6n/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 (Human))
BDBM91847
PNG
(Chk1_122)
Show SMILES COc1cc(ccc1[N+]([O-])=O)-c1ccc2c(Nc3ccc(cc3NC2=O)C(C)(C)C(=O)Nc2ccc(cc2)N2CCOCC2)c1
Show InChI InChI=1S/C34H33N5O6/c1-34(2,33(41)35-24-7-9-25(10-8-24)38-14-16-45-17-15-38)23-6-12-27-29(20-23)37-32(40)26-11-4-21(18-28(26)36-27)22-5-13-30(39(42)43)31(19-22)44-3/h4-13,18-20,36H,14-17H2,1-3H3,(H,35,41)(H,37,40)
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6n/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 (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91847
PNG
(Chk1_122)
Show SMILES COc1cc(ccc1[N+]([O-])=O)-c1ccc2c(Nc3ccc(cc3NC2=O)C(C)(C)C(=O)Nc2ccc(cc2)N2CCOCC2)c1
Show InChI InChI=1S/C34H33N5O6/c1-34(2,33(41)35-24-7-9-25(10-8-24)38-14-16-45-17-15-38)23-6-12-27-29(20-23)37-32(40)26-11-4-21(18-28(26)36-27)22-5-13-30(39(42)43)31(19-22)44-3/h4-13,18-20,36H,14-17H2,1-3H3,(H,35,41)(H,37,40)
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6.30n/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 (Human))
BDBM91948
PNG
(Chk1_80)
Show SMILES COc1cc(ccc1[N+]([O-])=O)-c1ccc2c(Nc3ccc(CC(=O)N(C)C)cc3NC2=O)c1
Show InChI InChI=1S/C24H22N4O5/c1-27(2)23(29)11-14-4-8-18-20(10-14)26-24(30)17-7-5-15(12-19(17)25-18)16-6-9-21(28(31)32)22(13-16)33-3/h4-10,12-13,25H,11H2,1-3H3,(H,26,30)
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6.30n/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))
BDBM91955
PNG
(Chk1_87)
Show SMILES COc1cc(ccc1[N+]([O-])=O)-c1ccc2c(Nc3ccc(CC(=O)NC(CO)c4ccccc4)cc3NC2=O)c1
Show InChI InChI=1S/C30H26N4O6/c1-40-28-16-21(9-12-27(28)34(38)39)20-8-10-22-24(15-20)31-23-11-7-18(13-25(23)33-30(22)37)14-29(36)32-26(17-35)19-5-3-2-4-6-19/h2-13,15-16,26,31,35H,14,17H2,1H3,(H,32,36)(H,33,37)
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D3R
26.9n/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))
BDBM91846
PNG
(Chk1_121)
Show SMILES COc1cc(ccc1[N+]([O-])=O)-c1cc2Nc3ccc(CC(=O)Nc4ccc(cc4)N4CCOCC4)cc3NC(=O)c2cc1C
Show InChI InChI=1S/C33H31N5O6/c1-20-15-26-28(19-25(20)22-4-10-30(38(41)42)31(18-22)43-2)35-27-9-3-21(16-29(27)36-33(26)40)17-32(39)34-23-5-7-24(8-6-23)37-11-13-44-14-12-37/h3-10,15-16,18-19,35H,11-14,17H2,1-2H3,(H,34,39)(H,36,40)
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63n/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 (Human))
BDBM91846
PNG
(Chk1_121)
Show SMILES COc1cc(ccc1[N+]([O-])=O)-c1cc2Nc3ccc(CC(=O)Nc4ccc(cc4)N4CCOCC4)cc3NC(=O)c2cc1C
Show InChI InChI=1S/C33H31N5O6/c1-20-15-26-28(19-25(20)22-4-10-30(38(41)42)31(18-22)43-2)35-27-9-3-21(16-29(27)36-33(26)40)17-32(39)34-23-5-7-24(8-6-23)37-11-13-44-14-12-37/h3-10,15-16,18-19,35H,11-14,17H2,1-2H3,(H,34,39)(H,36,40)
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63n/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 (docked)
CHK1_Kinase


(Homo sapiens (Human))
BDBM91846
PNG
(Chk1_121)
Show SMILES COc1cc(ccc1[N+]([O-])=O)-c1cc2Nc3ccc(CC(=O)Nc4ccc(cc4)N4CCOCC4)cc3NC(=O)c2cc1C
Show InChI InChI=1S/C33H31N5O6/c1-20-15-26-28(19-25(20)22-4-10-30(38(41)42)31(18-22)43-2)35-27-9-3-21(16-29(27)36-33(26)40)17-32(39)34-23-5-7-24(8-6-23)37-11-13-44-14-12-37/h3-10,15-16,18-19,35H,11-14,17H2,1-2H3,(H,34,39)(H,36,40)
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D3R
64.4n/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 (Human))
BDBM91846
PNG
(Chk1_121)
Show SMILES COc1cc(ccc1[N+]([O-])=O)-c1cc2Nc3ccc(CC(=O)Nc4ccc(cc4)N4CCOCC4)cc3NC(=O)c2cc1C
Show InChI InChI=1S/C33H31N5O6/c1-20-15-26-28(19-25(20)22-4-10-30(38(41)42)31(18-22)43-2)35-27-9-3-21(16-29(27)36-33(26)40)17-32(39)34-23-5-7-24(8-6-23)37-11-13-44-14-12-37/h3-10,15-16,18-19,35H,11-14,17H2,1-2H3,(H,34,39)(H,36,40)
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n/an/a 64n/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))
BDBM91948
PNG
(Chk1_80)
Show SMILES COc1cc(ccc1[N+]([O-])=O)-c1ccc2c(Nc3ccc(CC(=O)N(C)C)cc3NC2=O)c1
Show InChI InChI=1S/C24H22N4O5/c1-27(2)23(29)11-14-4-8-18-20(10-14)26-24(30)17-7-5-15(12-19(17)25-18)16-6-9-21(28(31)32)22(13-16)33-3/h4-10,12-13,25H,11H2,1-3H3,(H,26,30)
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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 (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91955
PNG
(Chk1_87)
Show SMILES COc1cc(ccc1[N+]([O-])=O)-c1ccc2c(Nc3ccc(CC(=O)NC(CO)c4ccccc4)cc3NC2=O)c1
Show InChI InChI=1S/C30H26N4O6/c1-40-28-16-21(9-12-27(28)34(38)39)20-8-10-22-24(15-20)31-23-11-7-18(13-25(23)33-30(22)37)14-29(36)32-26(17-35)19-5-3-2-4-6-19/h2-13,15-16,26,31,35H,14,17H2,1H3,(H,32,36)(H,33,37)
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n/an/a 27n/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))
BDBM91847
PNG
(Chk1_122)
Show SMILES COc1cc(ccc1[N+]([O-])=O)-c1ccc2c(Nc3ccc(cc3NC2=O)C(C)(C)C(=O)Nc2ccc(cc2)N2CCOCC2)c1
Show InChI InChI=1S/C34H33N5O6/c1-34(2,33(41)35-24-7-9-25(10-8-24)38-14-16-45-17-15-38)23-6-12-27-29(20-23)37-32(40)26-11-4-21(18-28(26)36-27)22-5-13-30(39(42)43)31(19-22)44-3/h4-13,18-20,36H,14-17H2,1-3H3,(H,35,41)(H,37,40)
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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)