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15 molecules are shown

Compile data set for download or QSAR
Wt: 252.2
BDBM10135
Wt: 266.2
BDBM10136
Wt: 280.2
BDBM10137
Wt: 308.3
BDBM10138
Wt: 305.3
BDBM10139
Wt: 309.3
BDBM10140
Wt: 282.2
BDBM10115
Wt: 296.2
BDBM10116
Wt: 311.3
BDBM10121
Wt: 310.3
BDBM10122
Wt: 324.3
BDBM10123
Wt: 338.3
BDBM10124
Wt: 366.4
BDBM10125
Wt: 352.3
BDBM10126
Wt: 410.4
BDBM10127

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 15 hits for monomerid = 10135,10136,10137,10138,10139,10140,10115,10116,10121,10122,10123,10124,10125,10126,10127   
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
CDK2/CycE


(Homo sapiens (human))
BDBM10115
PNG
(9-fluoro-7-methoxy-5-(1H-pyrrol-2-yl)-2-azatricycl...)
Show SMILES COc1cc(-c2ccc[nH]2)c2C(=O)Nc3ccc(F)c1c23
Show InChI InChI=1S/C16H11FN2O2/c1-21-12-7-8(10-3-2-6-18-10)13-15-11(19-16(13)20)5-4-9(17)14(12)15/h2-7,18H,1H3,(H,19,20)
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n/an/a 18n/an/an/an/a7.522



Hoffmann-La Roche Inc.



Assay Description
Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...


Bioorg Med Chem Lett 13: 2465-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00488-8
BindingDB Entry DOI: 10.7270/Q2W37TJG
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM10123
PNG
(7-[(3-aminopropyl)amino]-9-fluoro-5-(1H-pyrrol-2-y...)
Show SMILES NCCCNc1cc(-c2ccc[nH]2)c2C(=O)Nc3ccc(F)c1c23
Show InChI InChI=1S/C18H17FN4O/c19-11-4-5-13-17-15(18(24)23-13)10(12-3-1-7-21-12)9-14(16(11)17)22-8-2-6-20/h1,3-5,7,9,21-22H,2,6,8,20H2,(H,23,24)
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n/an/a 48n/an/an/an/a7.522



Hoffmann-La Roche Inc.



Assay Description
Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...


Bioorg Med Chem Lett 13: 2465-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00488-8
BindingDB Entry DOI: 10.7270/Q2W37TJG
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM10124
PNG
(7-[(2-amino-2-methylpropyl)amino]-9-fluoro-5-(1H-p...)
Show SMILES CC(C)(N)CNc1cc(-c2ccc[nH]2)c2C(=O)Nc3ccc(F)c1c23
Show InChI InChI=1S/C19H19FN4O/c1-19(2,21)9-23-14-8-10(12-4-3-7-22-12)15-17-13(24-18(15)25)6-5-11(20)16(14)17/h3-8,22-23H,9,21H2,1-2H3,(H,24,25)
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n/an/a 65n/an/an/an/a7.522



Hoffmann-La Roche Inc.



Assay Description
Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...


Bioorg Med Chem Lett 13: 2465-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00488-8
BindingDB Entry DOI: 10.7270/Q2W37TJG
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM10125
PNG
(7-{[2-(diethylamino)ethyl]amino}-9-fluoro-5-(1H-py...)
Show SMILES CCN(CC)CCNc1cc(-c2ccc[nH]2)c2C(=O)Nc3ccc(F)c1c23
Show InChI InChI=1S/C21H23FN4O/c1-3-26(4-2)11-10-24-17-12-13(15-6-5-9-23-15)18-20-16(25-21(18)27)8-7-14(22)19(17)20/h5-9,12,23-24H,3-4,10-11H2,1-2H3,(H,25,27)
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n/an/a 294n/an/an/an/a7.522



Hoffmann-La Roche Inc.



Assay Description
Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...


Bioorg Med Chem Lett 13: 2465-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00488-8
BindingDB Entry DOI: 10.7270/Q2W37TJG
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM10126
PNG
(N-(2-{[9-fluoro-3-oxo-5-(1H-pyrrol-2-yl)-2-azatric...)
Show SMILES CC(=O)NCCNc1cc(-c2ccc[nH]2)c2C(=O)Nc3ccc(F)c1c23
Show InChI InChI=1S/C19H17FN4O2/c1-10(25)21-7-8-23-15-9-11(13-3-2-6-22-13)16-18-14(24-19(16)26)5-4-12(20)17(15)18/h2-6,9,22-23H,7-8H2,1H3,(H,21,25)(H,24,26)
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n/an/a 127n/an/an/an/a7.522



Hoffmann-La Roche Inc.



Assay Description
Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...


Bioorg Med Chem Lett 13: 2465-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00488-8
BindingDB Entry DOI: 10.7270/Q2W37TJG
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM10127
PNG
(tert-butyl N-(2-{[9-fluoro-3-oxo-5-(1H-pyrrol-2-yl...)
Show SMILES CC(C)(C)OC(=O)NCCNc1cc(-c2ccc[nH]2)c2C(=O)Nc3ccc(F)c1c23
Show InChI InChI=1S/C22H23FN4O3/c1-22(2,3)30-21(29)26-10-9-25-16-11-12(14-5-4-8-24-14)17-19-15(27-20(17)28)7-6-13(23)18(16)19/h4-8,11,24-25H,9-10H2,1-3H3,(H,26,29)(H,27,28)
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n/an/a 5.50E+3n/an/an/an/a7.522



Hoffmann-La Roche Inc.



Assay Description
Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...


Bioorg Med Chem Lett 13: 2465-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00488-8
BindingDB Entry DOI: 10.7270/Q2W37TJG
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM10135
PNG
(9-fluoro-5-(1H-pyrrol-2-yl)-2-azatricyclo[6.3.1.0^...)
Show SMILES Fc1ccc2NC(=O)c3c(ccc1c23)-c1ccc[nH]1
Show InChI InChI=1S/C15H9FN2O/c16-10-5-6-12-13-8(10)3-4-9(11-2-1-7-17-11)14(13)15(19)18-12/h1-7,17H,(H,18,19)
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n/an/a 204n/an/an/an/an/an/a



Hoffmann-La Roche Inc.



Assay Description
Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...


Bioorg Med Chem Lett 13: 2465-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00488-8
BindingDB Entry DOI: 10.7270/Q2W37TJG
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM10136
PNG
(9-fluoro-7-methyl-5-(1H-pyrrol-2-yl)-2-azatricyclo...)
Show SMILES Cc1cc(-c2ccc[nH]2)c2C(=O)Nc3ccc(F)c1c23
Show InChI InChI=1S/C16H11FN2O/c1-8-7-9(11-3-2-6-18-11)14-15-12(19-16(14)20)5-4-10(17)13(8)15/h2-7,18H,1H3,(H,19,20)
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n/an/a 376n/an/an/an/an/an/a



Hoffmann-La Roche Inc.



Assay Description
Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...


Bioorg Med Chem Lett 13: 2465-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00488-8
BindingDB Entry DOI: 10.7270/Q2W37TJG
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM10137
PNG
(7-ethyl-9-fluoro-5-(1H-pyrrol-2-yl)-2-azatricyclo[...)
Show SMILES CCc1cc(-c2ccc[nH]2)c2C(=O)Nc3ccc(F)c1c23
Show InChI InChI=1S/C17H13FN2O/c1-2-9-8-10(12-4-3-7-19-12)15-16-13(20-17(15)21)6-5-11(18)14(9)16/h3-8,19H,2H2,1H3,(H,20,21)
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n/an/a 72n/an/an/an/an/an/a



Hoffmann-La Roche Inc.



Assay Description
Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...


Bioorg Med Chem Lett 13: 2465-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00488-8
BindingDB Entry DOI: 10.7270/Q2W37TJG
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM10138
PNG
(9-fluoro-7-(2-methylpropyl)-5-(1H-pyrrol-2-yl)-2-a...)
Show SMILES CC(C)Cc1cc(-c2ccc[nH]2)c2C(=O)Nc3ccc(F)c1c23
Show InChI InChI=1S/C19H17FN2O/c1-10(2)8-11-9-12(14-4-3-7-21-14)17-18-15(22-19(17)23)6-5-13(20)16(11)18/h3-7,9-10,21H,8H2,1-2H3,(H,22,23)
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n/an/a 124n/an/an/an/an/an/a



Hoffmann-La Roche Inc.



Assay Description
Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...


Bioorg Med Chem Lett 13: 2465-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00488-8
BindingDB Entry DOI: 10.7270/Q2W37TJG
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM10139
PNG
(3-[9-fluoro-3-oxo-5-(1H-pyrrol-2-yl)-2-azatricyclo...)
Show SMILES Fc1ccc2NC(=O)c3c(cc(CCC#N)c1c23)-c1ccc[nH]1
Show InChI InChI=1S/C18H12FN3O/c19-12-5-6-14-17-15(12)10(3-1-7-20)9-11(13-4-2-8-21-13)16(17)18(23)22-14/h2,4-6,8-9,21H,1,3H2,(H,22,23)
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n/an/a 5n/an/an/an/an/an/a



Hoffmann-La Roche Inc.



Assay Description
Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...


Bioorg Med Chem Lett 13: 2465-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00488-8
BindingDB Entry DOI: 10.7270/Q2W37TJG
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM10140
PNG
(7-(3-aminopropyl)-9-fluoro-5-(1H-pyrrol-2-yl)-2-az...)
Show SMILES NCCCc1cc(-c2ccc[nH]2)c2C(=O)Nc3ccc(F)c1c23
Show InChI InChI=1S/C18H16FN3O/c19-12-5-6-14-17-15(12)10(3-1-7-20)9-11(13-4-2-8-21-13)16(17)18(23)22-14/h2,4-6,8-9,21H,1,3,7,20H2,(H,22,23)
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n/an/a 7n/an/an/an/an/an/a



Hoffmann-La Roche Inc.



Assay Description
Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...


Bioorg Med Chem Lett 13: 2465-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00488-8
BindingDB Entry DOI: 10.7270/Q2W37TJG
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM10121
PNG
(9-fluoro-7-[(2-hydroxyethyl)amino]-5-(1H-pyrrol-2-...)
Show SMILES OCCNc1cc(-c2ccc[nH]2)c2C(=O)Nc3ccc(F)c1c23
Show InChI InChI=1S/C17H14FN3O2/c18-10-3-4-12-16-14(17(23)21-12)9(11-2-1-5-19-11)8-13(15(10)16)20-6-7-22/h1-5,8,19-20,22H,6-7H2,(H,21,23)
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n/an/a 54n/an/an/an/a7.522



Hoffmann-La Roche Inc.



Assay Description
Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...


Bioorg Med Chem Lett 13: 2465-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00488-8
BindingDB Entry DOI: 10.7270/Q2W37TJG
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM10122
PNG
(7-[(2-aminoethyl)amino]-9-fluoro-5-(1H-pyrrol-2-yl...)
Show SMILES NCCNc1cc(-c2ccc[nH]2)c2C(=O)Nc3ccc(F)c1c23
Show InChI InChI=1S/C17H15FN4O/c18-10-3-4-12-16-14(17(23)22-12)9(11-2-1-6-20-11)8-13(15(10)16)21-7-5-19/h1-4,6,8,20-21H,5,7,19H2,(H,22,23)
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n/an/a 12n/an/an/an/a7.522



Hoffmann-La Roche Inc.



Assay Description
Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...


Bioorg Med Chem Lett 13: 2465-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00488-8
BindingDB Entry DOI: 10.7270/Q2W37TJG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CDK2/CycE


(Homo sapiens (human))
BDBM10116
PNG
(7-ethoxy-9-fluoro-5-(1H-pyrrol-2-yl)-2-azatricyclo...)
Show SMILES CCOc1cc(-c2ccc[nH]2)c2C(=O)Nc3ccc(F)c1c23
Show InChI InChI=1S/C17H13FN2O2/c1-2-22-13-8-9(11-4-3-7-19-11)14-16-12(20-17(14)21)6-5-10(18)15(13)16/h3-8,19H,2H2,1H3,(H,20,21)
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n/an/a 77n/an/an/an/a7.522



Hoffmann-La Roche Inc.



Assay Description
Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...


Bioorg Med Chem Lett 13: 2465-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00488-8
BindingDB Entry DOI: 10.7270/Q2W37TJG
More data for this
Ligand-Target Pair