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Compile Data Set for Download or QSAR

Found 74 hits with Last Name = 'simcox' and Initial = 'm'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
CDK2/CycE


(Homo sapiens (Human))
BDBM10112
PNG
((3Z)-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methyli...)
Show SMILES COc1cc[nH]c1\C=C1/C(=O)Nc2ccc(F)c(C#C[C@@H]3CCCN3)c12
Show InChI InChI=1/C20H18FN3O2/c1-26-18-8-10-23-17(18)11-14-19-13(5-4-12-3-2-9-22-12)15(21)6-7-16(19)24-20(14)25/h6-8,10-12,22-23H,2-3,9H2,1H3,(H,24,25)/b14-11-/t12-/s2
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n/an/a 2n/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 14: 913-7 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.009
BindingDB Entry DOI: 10.7270/Q20V8B1V
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM10099
PNG
((3Z)-4-[(3S)-3-amino-4-hydroxybut-1-yn-1-yl]-5-flu...)
Show SMILES COc1cc[nH]c1\C=C1/C(=O)Nc2ccc(F)c(C#C[C@H](N)CO)c12
Show InChI InChI=1/C18H16FN3O3/c1-25-16-6-7-21-15(16)8-12-17-11(3-2-10(20)9-23)13(19)4-5-14(17)22-18(12)24/h4-8,10,21,23H,9,20H2,1H3,(H,22,24)/b12-8-/t10-/s2
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n/an/a 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 14: 913-7 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.009
BindingDB Entry DOI: 10.7270/Q20V8B1V
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM10109
PNG
((3Z)-4-[(3R,4S,5R)-4-amino-3,5-dihydroxyhex-1-yn-1...)
Show SMILES COc1cc[nH]c1\C=C1/C(=O)Nc2ccc(F)c(C#C[C@@H](O)[C@@H](N)[C@@H](C)O)c12
Show InChI InChI=1/C20H20FN3O4/c1-10(25)19(22)16(26)6-3-11-13(21)4-5-14-18(11)12(20(27)24-14)9-15-17(28-2)7-8-23-15/h4-5,7-10,16,19,23,25-26H,22H2,1-2H3,(H,24,27)/b12-9-/t10-,16-,19+/s2
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n/an/a 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 14: 913-7 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.009
BindingDB Entry DOI: 10.7270/Q20V8B1V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CDK2/CycE


(Homo sapiens (Human))
BDBM10129
PNG
(7-[(2-aminoethyl)sulfanyl]-9-fluoro-5-(1H-pyrrol-2...)
Show SMILES NCCSc1cc(-c2ccc[nH]2)c2C(=O)Nc3ccc(F)c1c23
Show InChI InChI=1S/C17H14FN3OS/c18-10-3-4-12-16-14(17(22)21-12)9(11-2-1-6-20-11)8-13(15(10)16)23-7-5-19/h1-4,6,8,20H,5,7,19H2,(H,21,22)
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n/an/a 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))
BDBM10095
PNG
((3Z)-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methyli...)
Show SMILES CNCC#Cc1c2\C(=C\c3[nH]ccc3OC)C(=O)Nc2ccc1F
Show InChI InChI=1S/C18H16FN3O2/c1-20-8-3-4-11-13(19)5-6-14-17(11)12(18(23)22-14)10-15-16(24-2)7-9-21-15/h5-7,9-10,20-21H,8H2,1-2H3,(H,22,23)/b12-10-
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n/an/a 4n/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 14: 913-7 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.009
BindingDB Entry DOI: 10.7270/Q20V8B1V
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM10100
PNG
((3Z)-5-fluoro-4-[(3S)-4-hydroxy-3-(methylamino)but...)
Show SMILES CN[C@H](CO)C#Cc1c2\C(=C\c3[nH]ccc3OC)C(=O)Nc2ccc1F
Show InChI InChI=1/C19H18FN3O3/c1-21-11(10-24)3-4-12-14(20)5-6-15-18(12)13(19(25)23-15)9-16-17(26-2)7-8-22-16/h5-9,11,21-22,24H,10H2,1-2H3,(H,23,25)/b13-9-/t11-/s2
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n/an/a 4n/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 14: 913-7 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.009
BindingDB Entry DOI: 10.7270/Q20V8B1V
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM10098
PNG
((3Z)-4-(4-amino-3-hydroxybut-1-yn-1-yl)-5-fluoro-3...)
Show SMILES COc1cc[nH]c1\C=C1/C(=O)Nc2ccc(F)c(C#CC(O)CN)c12
Show InChI InChI=1/C18H16FN3O3/c1-25-16-6-7-21-15(16)8-12-17-11(3-2-10(23)9-20)13(19)4-5-14(17)22-18(12)24/h4-8,10,21,23H,9,20H2,1H3,(H,22,24)/b12-8-
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n/an/a 4n/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 14: 913-7 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.009
BindingDB Entry DOI: 10.7270/Q20V8B1V
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM10110
PNG
((3Z)-5-fluoro-4-[2-(4-hydroxyoxan-4-yl)ethynyl]-3-...)
Show SMILES COc1cc[nH]c1\C=C1/C(=O)Nc2ccc(F)c(C#CC3(O)CCOCC3)c12
Show InChI InChI=1S/C21H19FN2O4/c1-27-18-5-9-23-17(18)12-14-19-13(4-6-21(26)7-10-28-11-8-21)15(22)2-3-16(19)24-20(14)25/h2-3,5,9,12,23,26H,7-8,10-11H2,1H3,(H,24,25)/b14-12-
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n/an/a 4n/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 14: 913-7 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.009
BindingDB Entry DOI: 10.7270/Q20V8B1V
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM10113
PNG
((3Z)-5-fluoro-4-{2-[(2S,4R)-4-hydroxypyrrolidin-2-...)
Show SMILES COc1cc[nH]c1\C=C1/C(=O)Nc2ccc(F)c(C#C[C@@H]3C[C@@H](O)CN3)c12
Show InChI InChI=1/C20H18FN3O3/c1-27-18-6-7-22-17(18)9-14-19-13(3-2-11-8-12(25)10-23-11)15(21)4-5-16(19)24-20(14)26/h4-7,9,11-12,22-23,25H,8,10H2,1H3,(H,24,26)/b14-9-/t11-,12-/s2
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n/an/a 4n/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 14: 913-7 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.009
BindingDB Entry DOI: 10.7270/Q20V8B1V
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM10114
PNG
((3Z)-5-fluoro-4-{2-[(2S,4S)-4-hydroxypyrrolidin-2-...)
Show SMILES COc1cc[nH]c1\C=C1/C(=O)Nc2ccc(F)c(C#C[C@@H]3C[C@H](O)CN3)c12
Show InChI InChI=1/C20H18FN3O3/c1-27-18-6-7-22-17(18)9-14-19-13(3-2-11-8-12(25)10-23-11)15(21)4-5-16(19)24-20(14)26/h4-7,9,11-12,22-23,25H,8,10H2,1H3,(H,24,26)/b14-9-/t11-,12+/s2
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n/an/a 5n/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 14: 913-7 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.009
BindingDB Entry DOI: 10.7270/Q20V8B1V
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM10101
PNG
((3Z)-4-[(3R)-3-amino-4-hydroxybut-1-yn-1-yl]-5-flu...)
Show SMILES COc1cc[nH]c1\C=C1/C(=O)Nc2ccc(F)c(C#C[C@@H](N)CO)c12
Show InChI InChI=1/C18H16FN3O3/c1-25-16-6-7-21-15(16)8-12-17-11(3-2-10(20)9-23)13(19)4-5-14(17)22-18(12)24/h4-8,10,21,23H,9,20H2,1H3,(H,22,24)/b12-8-/t10-/s2
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n/an/a 5n/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 14: 913-7 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.009
BindingDB Entry DOI: 10.7270/Q20V8B1V
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))
BDBM10131
PNG
(9-fluoro-5-(1H-pyrrol-2-yl)-7-[(3S)-pyrrolidin-3-y...)
Show SMILES Fc1ccc2NC(=O)c3c(cc(S[C@H]4CCNC4)c1c23)-c1ccc[nH]1
Show InChI InChI=1/C19H16FN3OS/c20-12-3-4-14-18-16(19(24)23-14)11(13-2-1-6-22-13)8-15(17(12)18)25-10-5-7-21-9-10/h1-4,6,8,10,21-22H,5,7,9H2,(H,23,24)/t10-/s2
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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))
BDBM10111
PNG
((3Z)-5-fluoro-4-[2-(4-hydroxypiperidin-4-yl)ethyny...)
Show SMILES COc1cc[nH]c1\C=C1/C(=O)Nc2ccc(F)c(C#CC3(O)CCNCC3)c12
Show InChI InChI=1S/C21H20FN3O3/c1-28-18-5-9-24-17(18)12-14-19-13(4-6-21(27)7-10-23-11-8-21)15(22)2-3-16(19)25-20(14)26/h2-3,5,9,12,23-24,27H,7-8,10-11H2,1H3,(H,25,26)/b14-12-
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n/an/a 6n/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 14: 913-7 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.009
BindingDB Entry DOI: 10.7270/Q20V8B1V
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))
BDBM10106
PNG
((3Z)-5-fluoro-4-[(3R,4R)-4-hydroxy-3-(methylamino)...)
Show SMILES CN[C@H](C#Cc1c2\C(=C\c3[nH]ccc3OC)C(=O)Nc2ccc1F)[C@@H](C)O
Show InChI InChI=1/C20H20FN3O3/c1-11(25)15(22-2)6-4-12-14(21)5-7-16-19(12)13(20(26)24-16)10-17-18(27-3)8-9-23-17/h5,7-11,15,22-23,25H,1-3H3,(H,24,26)/b13-10-/t11-,15-/s2
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n/an/a 7n/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 14: 913-7 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.009
BindingDB Entry DOI: 10.7270/Q20V8B1V
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM10102
PNG
((3Z)-5-fluoro-4-[(3R)-4-hydroxy-3-(methylamino)but...)
Show SMILES CN[C@@H](CO)C#Cc1c2\C(=C\c3[nH]ccc3OC)C(=O)Nc2ccc1F
Show InChI InChI=1/C19H18FN3O3/c1-21-11(10-24)3-4-12-14(20)5-6-15-18(12)13(19(25)23-15)9-16-17(26-2)7-8-22-16/h5-9,11,21-22,24H,10H2,1-2H3,(H,23,25)/b13-9-/t11-/s2
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n/an/a 8n/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 14: 913-7 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.009
BindingDB Entry DOI: 10.7270/Q20V8B1V
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM10105
PNG
((3Z)-4-[(3R,4R)-3-amino-4-hydroxypent-1-yn-1-yl]-5...)
Show SMILES COc1cc[nH]c1\C=C1/C(=O)Nc2ccc(F)c(C#C[C@@H](N)[C@@H](C)O)c12
Show InChI InChI=1/C19H18FN3O3/c1-10(24)14(21)5-3-11-13(20)4-6-15-18(11)12(19(25)23-15)9-16-17(26-2)7-8-22-16/h4,6-10,14,22,24H,21H2,1-2H3,(H,23,25)/b12-9-/t10-,14-/s2
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n/an/a 9n/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 14: 913-7 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.009
BindingDB Entry DOI: 10.7270/Q20V8B1V
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))
BDBM10118
PNG
(7-(2-aminoethoxy)-9-fluoro-5-(1H-pyrrol-2-yl)-2-az...)
Show SMILES NCCOc1cc(-c2ccc[nH]2)c2C(=O)Nc3ccc(F)c1c23
Show InChI InChI=1S/C17H14FN3O2/c18-10-3-4-12-16-14(17(22)21-12)9(11-2-1-6-20-11)8-13(15(10)16)23-7-5-19/h1-4,6,8,20H,5,7,19H2,(H,21,22)
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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
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50363957
PNG
(CHEMBL1952210)
Show SMILES COc1ccc(cc1)N1Cc2cnc(Nc3ccccc3)nc2N([C@@H]2CC[C@@H](O)C2)C1=O
Show InChI InChI=1/C24H25N5O3/c1-32-21-11-8-18(9-12-21)28-15-16-14-25-23(26-17-5-3-2-4-6-17)27-22(16)29(24(28)31)19-7-10-20(30)13-19/h2-6,8-9,11-12,14,19-20,30H,7,10,13,15H2,1H3,(H,25,26,27)/t19-,20-/s2
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n/an/a 12n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant EE-tagged intracellular domain of KDR using biotin-EEEEYFELVAKKKK as substrate by HTRF assay


Bioorg Med Chem 13: 4835-41 (2005)


Article DOI: 10.1016/j.bmc.2005.05.012
BindingDB Entry DOI: 10.7270/Q2H41RWS
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50363957
PNG
(CHEMBL1952210)
Show SMILES COc1ccc(cc1)N1Cc2cnc(Nc3ccccc3)nc2N([C@@H]2CC[C@@H](O)C2)C1=O
Show InChI InChI=1/C24H25N5O3/c1-32-21-11-8-18(9-12-21)28-15-16-14-25-23(26-17-5-3-2-4-6-17)27-22(16)29(24(28)31)19-7-10-20(30)13-19/h2-6,8-9,11-12,14,19-20,30H,7,10,13,15H2,1H3,(H,25,26,27)/t19-,20-/s2
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n/an/a 12n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant EE-tagged intracellular domain of KDR using biotin-EEEEYFELVAKKKK as substrate by HTRF assay


Bioorg Med Chem 13: 4835-41 (2005)


Article DOI: 10.1016/j.bmc.2005.05.012
BindingDB Entry DOI: 10.7270/Q2H41RWS
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM10128
PNG
(9-fluoro-7-[(2-hydroxyethyl)sulfanyl]-5-(1H-pyrrol...)
Show SMILES OCCSc1cc(-c2ccc[nH]2)c2C(=O)Nc3ccc(F)c1c23
Show InChI InChI=1S/C17H13FN2O2S/c18-10-3-4-12-16-14(17(22)20-12)9(11-2-1-5-19-11)8-13(15(10)16)23-7-6-21/h1-5,8,19,21H,6-7H2,(H,20,22)
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n/an/a 14n/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
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50363958
PNG
(CHEMBL1952211)
Show SMILES COc1ccc(cc1)N1Cc2cnc(Nc3ccccc3)nc2N([C@H]2CC[C@H](O)C2)C1=O
Show InChI InChI=1/C24H25N5O3/c1-32-21-11-8-18(9-12-21)28-15-16-14-25-23(26-17-5-3-2-4-6-17)27-22(16)29(24(28)31)19-7-10-20(30)13-19/h2-6,8-9,11-12,14,19-20,30H,7,10,13,15H2,1H3,(H,25,26,27)/t19-,20-/s2
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n/an/a 15n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant EE-tagged intracellular domain of KDR using biotin-EEEEYFELVAKKKK as substrate by HTRF assay


Bioorg Med Chem 13: 4835-41 (2005)


Article DOI: 10.1016/j.bmc.2005.05.012
BindingDB Entry DOI: 10.7270/Q2H41RWS
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM10133
PNG
(9-fluoro-7-[(2-hydroxyethane)sulfonyl]-5-(1H-pyrro...)
Show SMILES OCCS(=O)(=O)c1cc(-c2ccc[nH]2)c2C(=O)Nc3ccc(F)c1c23
Show InChI InChI=1S/C17H13FN2O4S/c18-10-3-4-12-16-14(17(22)20-12)9(11-2-1-5-19-11)8-13(15(10)16)25(23,24)7-6-21/h1-5,8,19,21H,6-7H2,(H,20,22)
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n/an/a 15n/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))
BDBM10119
PNG
(9-fluoro-7-(3-hydroxypropoxy)-5-(1H-pyrrol-2-yl)-2...)
Show SMILES OCCCOc1cc(-c2ccc[nH]2)c2C(=O)Nc3ccc(F)c1c23
Show InChI InChI=1S/C18H15FN2O3/c19-11-4-5-13-17-15(18(23)21-13)10(12-3-1-6-20-12)9-14(16(11)17)24-8-2-7-22/h1,3-6,9,20,22H,2,7-8H2,(H,21,23)
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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))
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))
BDBM10107
PNG
((3Z)-4-[(3R,4R)-3-(ethylamino)-4-hydroxypent-1-yn-...)
Show SMILES CCN[C@H](C#Cc1c2\C(=C\c3[nH]ccc3OC)C(=O)Nc2ccc1F)[C@@H](C)O
Show InChI InChI=1/C21H22FN3O3/c1-4-23-16(12(2)26)7-5-13-15(22)6-8-17-20(13)14(21(27)25-17)11-18-19(28-3)9-10-24-18/h6,8-12,16,23-24,26H,4H2,1-3H3,(H,25,27)/b14-11-/t12-,16-/s2
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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 14: 913-7 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.009
BindingDB Entry DOI: 10.7270/Q20V8B1V
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM10130
PNG
(9-fluoro-5-(1H-pyrrol-2-yl)-7-[(2R)-pyrrolidin-2-y...)
Show SMILES Fc1ccc2NC(=O)c3c(cc(S[C@@H]4CCCN4)c1c23)-c1ccc[nH]1
Show InChI InChI=1/C19H16FN3OS/c20-11-5-6-13-18-16(19(24)23-13)10(12-3-1-7-21-12)9-14(17(11)18)25-15-4-2-8-22-15/h1,3,5-7,9,15,21-22H,2,4,8H2,(H,23,24)/t15-/s2
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n/an/a 18n/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))
BDBM10103
PNG
((3Z)-4-[(3R)-3-(ethylamino)-4-hydroxybut-1-yn-1-yl...)
Show SMILES CCN[C@@H](CO)C#Cc1c2\C(=C\c3[nH]ccc3OC)C(=O)Nc2ccc1F
Show InChI InChI=1/C20H20FN3O3/c1-3-22-12(11-25)4-5-13-15(21)6-7-16-19(13)14(20(26)24-16)10-17-18(27-2)8-9-23-17/h6-10,12,22-23,25H,3,11H2,1-2H3,(H,24,26)/b14-10-/t12-/s2
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n/an/a 21n/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 14: 913-7 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.009
BindingDB Entry DOI: 10.7270/Q20V8B1V
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM10096
PNG
((3Z)-5-fluoro-4-[(3R)-3-hydroxybut-1-yn-1-yl]-3-[(...)
Show SMILES COc1cc[nH]c1\C=C1/C(=O)Nc2ccc(F)c(C#C[C@@H](C)O)c12
Show InChI InChI=1/C18H15FN2O3/c1-10(22)3-4-11-13(19)5-6-14-17(11)12(18(23)21-14)9-15-16(24-2)7-8-20-15/h5-10,20,22H,1-2H3,(H,21,23)/b12-9-/t10-/s2
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n/an/a 21n/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 14: 913-7 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.009
BindingDB Entry DOI: 10.7270/Q20V8B1V
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM10134
PNG
(7-[(2-aminoethane)sulfonyl]-9-fluoro-5-(1H-pyrrol-...)
Show SMILES NCCS(=O)(=O)c1cc(-c2ccc[nH]2)c2C(=O)Nc3ccc(F)c1c23
Show InChI InChI=1S/C17H14FN3O3S/c18-10-3-4-12-16-14(17(22)21-12)9(11-2-1-6-20-11)8-13(15(10)16)25(23,24)7-5-19/h1-4,6,8,20H,5,7,19H2,(H,21,22)
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n/an/a 25n/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))
BDBM10097
PNG
((3Z)-5-fluoro-4-[(3S)-3-hydroxybut-1-yn-1-yl]-3-[(...)
Show SMILES COc1cc[nH]c1\C=C1/C(=O)Nc2ccc(F)c(C#C[C@H](C)O)c12
Show InChI InChI=1/C18H15FN2O3/c1-10(22)3-4-11-13(19)5-6-14-17(11)12(18(23)21-14)9-15-16(24-2)7-8-20-15/h5-10,20,22H,1-2H3,(H,21,23)/b12-9-/t10-/s2
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n/an/a 26n/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 14: 913-7 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.009
BindingDB Entry DOI: 10.7270/Q20V8B1V
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM10132
PNG
(7-[(2-aminoethane)sulfinyl]-9-fluoro-5-(1H-pyrrol-...)
Show SMILES NCCS(=O)c1cc(-c2ccc[nH]2)c2C(=O)Nc3ccc(F)c1c23
Show InChI InChI=1/C17H14FN3O2S/c18-10-3-4-12-16-14(17(22)21-12)9(11-2-1-6-20-11)8-13(15(10)16)24(23)7-5-19/h1-4,6,8,20H,5,7,19H2,(H,21,22)
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n/an/a 28n/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))
BDBM10108
PNG
(4-alkynyl oxindole 7n | N-[(3R,4R)-1-[(3Z)-5-fluor...)
Show SMILES COc1cc[nH]c1\C=C1/C(=O)Nc2ccc(F)c(C#C[C@@H](NS(C)(=O)=O)[C@@H](C)O)c12
Show InChI InChI=1/C20H20FN3O5S/c1-11(25)15(24-30(3,27)28)6-4-12-14(21)5-7-16-19(12)13(20(26)23-16)10-17-18(29-2)8-9-22-17/h5,7-11,15,22,24-25H,1-3H3,(H,23,26)/b13-10-/t11-,15-/s2
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n/an/a 45n/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 14: 913-7 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.009
BindingDB Entry DOI: 10.7270/Q20V8B1V
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
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50182212
PNG
(7-(4-fluorophenylamino)-1-((1S,3R)-3-hydroxycyclop...)
Show SMILES COc1ccc(cc1)N1Cc2cnc(Nc3ccc(F)cc3)nc2N(C2CC[C@@H](O)C2)C1=O
Show InChI InChI=1S/C24H24FN5O3/c1-33-21-10-7-18(8-11-21)29-14-15-13-26-23(27-17-4-2-16(25)3-5-17)28-22(15)30(24(29)32)19-6-9-20(31)12-19/h2-5,7-8,10-11,13,19-20,31H,6,9,12,14H2,1H3,(H,26,27,28)/t19?,20-/m1/s1
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n/an/a 50n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human KDR


Bioorg Med Chem Lett 16: 1950-3 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.092
BindingDB Entry DOI: 10.7270/Q2S46SRS
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))
BDBM10117
PNG
(9-fluoro-7-(2-hydroxyethoxy)-5-(1H-pyrrol-2-yl)-2-...)
Show SMILES OCCOc1cc(-c2ccc[nH]2)c2C(=O)Nc3ccc(F)c1c23
Show InChI InChI=1S/C17H13FN2O3/c18-10-3-4-12-16-14(17(22)20-12)9(11-2-1-5-19-11)8-13(15(10)16)23-7-6-21/h1-5,8,19,21H,6-7H2,(H,20,22)
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n/an/a 62n/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))
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))
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
PDGFR-beta/Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))
BDBM50182212
PNG
(7-(4-fluorophenylamino)-1-((1S,3R)-3-hydroxycyclop...)
Show SMILES COc1ccc(cc1)N1Cc2cnc(Nc3ccc(F)cc3)nc2N(C2CC[C@@H](O)C2)C1=O
Show InChI InChI=1S/C24H24FN5O3/c1-33-21-10-7-18(8-11-21)29-14-15-13-26-23(27-17-4-2-16(25)3-5-17)28-22(15)30(24(29)32)19-6-9-20(31)12-19/h2-5,7-8,10-11,13,19-20,31H,6,9,12,14H2,1H3,(H,26,27,28)/t19?,20-/m1/s1
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n/an/a 83n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human PDGFR


Bioorg Med Chem Lett 16: 1950-3 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.092
BindingDB Entry DOI: 10.7270/Q2S46SRS
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor


(Homo sapiens (Human))
BDBM50182212
PNG
(7-(4-fluorophenylamino)-1-((1S,3R)-3-hydroxycyclop...)
Show SMILES COc1ccc(cc1)N1Cc2cnc(Nc3ccc(F)cc3)nc2N(C2CC[C@@H](O)C2)C1=O
Show InChI InChI=1S/C24H24FN5O3/c1-33-21-10-7-18(8-11-21)29-14-15-13-26-23(27-17-4-2-16(25)3-5-17)28-22(15)30(24(29)32)19-6-9-20(31)12-19/h2-5,7-8,10-11,13,19-20,31H,6,9,12,14H2,1H3,(H,26,27,28)/t19?,20-/m1/s1
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n/an/a 92n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human FGFR


Bioorg Med Chem Lett 16: 1950-3 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.092
BindingDB Entry DOI: 10.7270/Q2S46SRS
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM10104
PNG
((3Z)-5-fluoro-4-[(3R)-4-hydroxy-3-[(2-hydroxyethyl...)
Show SMILES COc1cc[nH]c1\C=C1/C(=O)Nc2ccc(F)c(C#C[C@H](CO)NCCO)c12
Show InChI InChI=1/C20H20FN3O4/c1-28-18-6-7-23-17(18)10-14-19-13(3-2-12(11-26)22-8-9-25)15(21)4-5-16(19)24-20(14)27/h4-7,10,12,22-23,25-26H,8-9,11H2,1H3,(H,24,27)/b14-10-/t12-/s2
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n/an/a 95n/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 14: 913-7 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.009
BindingDB Entry DOI: 10.7270/Q20V8B1V
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))
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))
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
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50363957
PNG
(CHEMBL1952210)
Show SMILES COc1ccc(cc1)N1Cc2cnc(Nc3ccccc3)nc2N([C@@H]2CC[C@@H](O)C2)C1=O
Show InChI InChI=1/C24H25N5O3/c1-32-21-11-8-18(9-12-21)28-15-16-14-25-23(26-17-5-3-2-4-6-17)27-22(16)29(24(28)31)19-7-10-20(30)13-19/h2-6,8-9,11-12,14,19-20,30H,7,10,13,15H2,1H3,(H,25,26,27)/t19-,20-/s2
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n/an/a 239n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged intracellular domain of EGFR using biotin-EEEEYFELV as substrate by HTRF assay


Bioorg Med Chem 13: 4835-41 (2005)


Article DOI: 10.1016/j.bmc.2005.05.012
BindingDB Entry DOI: 10.7270/Q2H41RWS
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50363957
PNG
(CHEMBL1952210)
Show SMILES COc1ccc(cc1)N1Cc2cnc(Nc3ccccc3)nc2N([C@@H]2CC[C@@H](O)C2)C1=O
Show InChI InChI=1/C24H25N5O3/c1-32-21-11-8-18(9-12-21)28-15-16-14-25-23(26-17-5-3-2-4-6-17)27-22(16)29(24(28)31)19-7-10-20(30)13-19/h2-6,8-9,11-12,14,19-20,30H,7,10,13,15H2,1H3,(H,25,26,27)/t19-,20-/s2
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n/an/a 239n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged intracellular domain of EGFR using biotin-EEEEYFELV as substrate by HTRF assay


Bioorg Med Chem 13: 4835-41 (2005)


Article DOI: 10.1016/j.bmc.2005.05.012
BindingDB Entry DOI: 10.7270/Q2H41RWS
More data for this
Ligand-Target Pair
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