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15 molecules are shown

Compile data set for download or QSAR
Wt: 337.2
BDBM6987
Wt: 351.3
BDBM6988
Wt: 346.3
BDBM6991
Wt: 345.3
BDBM6992
Wt: 375.3
BDBM6993
Wt: 375.3
BDBM6994
Wt: 361.3
BDBM6995
Wt: 375.3
BDBM6996
Wt: 361.3
BDBM6997
Wt: 422.4
BDBM6998
Wt: 379.8
BDBM6999
Wt: 414.2
BDBM7000
Wt: 360.3
BDBM7001
Wt: 360.3
BDBM7002
Wt: 388.3
BDBM7003

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 32 hits for monomerid = 6987,6988,6991,6992,6993,6994,6995,6996,6997,6998,6999,7000,7001,7002,7003   
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
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM6987
PNG
(6-substituted quinazoline 37 | N-tert-butyl-2,6-bi...)
Show SMILES CC(C)(C)Nc1nc(nc2ccc(cc12)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C14H13F6N3/c1-12(2,3)23-10-8-6-7(13(15,16)17)4-5-9(8)21-11(22-10)14(18,19)20/h4-6H,1-3H3,(H,21,22,23)
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n/an/a>3.70E+4n/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 mM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


Bioorg Med Chem Lett 11: 1157-60 (2001)


Article DOI: 10.1016/s0960-894x(01)00185-8
BindingDB Entry DOI: 10.7270/Q2JD4TZQ
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (human))
BDBM6991
PNG
(6-substituted quinazoline 41 | N-tert-butyl-6-(pyr...)
Show SMILES CC(C)(C)Nc1nc(nc2ccc(cc12)-c1cccnc1)C(F)(F)F
Show InChI InChI=1S/C18H17F3N4/c1-17(2,3)25-15-13-9-11(12-5-4-8-22-10-12)6-7-14(13)23-16(24-15)18(19,20)21/h4-10H,1-3H3,(H,23,24,25)
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n/an/a 8.30E+3n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK4


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM6991
PNG
(6-substituted quinazoline 41 | N-tert-butyl-6-(pyr...)
Show SMILES CC(C)(C)Nc1nc(nc2ccc(cc12)-c1cccnc1)C(F)(F)F
Show InChI InChI=1S/C18H17F3N4/c1-17(2,3)25-15-13-9-11(12-5-4-8-22-10-12)6-7-14(13)23-16(24-15)18(19,20)21/h4-10H,1-3H3,(H,23,24,25)
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n/an/a 8.30E+3n/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 mM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


Bioorg Med Chem Lett 11: 1157-60 (2001)


Article DOI: 10.1016/s0960-894x(01)00185-8
BindingDB Entry DOI: 10.7270/Q2JD4TZQ
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM6992
PNG
(6-substituted quinazoline 42 | N-tert-butyl-6-phen...)
Show SMILES CC(C)(C)Nc1nc(nc2ccc(cc12)-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C19H18F3N3/c1-18(2,3)25-16-14-11-13(12-7-5-4-6-8-12)9-10-15(14)23-17(24-16)19(20,21)22/h4-11H,1-3H3,(H,23,24,25)
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n/an/a 7.70E+3n/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 mM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


Bioorg Med Chem Lett 11: 1157-60 (2001)


Article DOI: 10.1016/s0960-894x(01)00185-8
BindingDB Entry DOI: 10.7270/Q2JD4TZQ
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM6987
PNG
(6-substituted quinazoline 37 | N-tert-butyl-2,6-bi...)
Show SMILES CC(C)(C)Nc1nc(nc2ccc(cc12)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C14H13F6N3/c1-12(2,3)23-10-8-6-7(13(15,16)17)4-5-9(8)21-11(22-10)14(18,19)20/h4-6H,1-3H3,(H,21,22,23)
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n/an/a 790n/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 mM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


Bioorg Med Chem Lett 11: 1157-60 (2001)


Article DOI: 10.1016/s0960-894x(01)00185-8
BindingDB Entry DOI: 10.7270/Q2JD4TZQ
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM6988
PNG
(6-substituted quinazoline 38 | N-tert-butyl-6-(thi...)
Show SMILES CC(C)(C)Nc1nc(nc2ccc(cc12)-c1ccsc1)C(F)(F)F
Show InChI InChI=1S/C17H16F3N3S/c1-16(2,3)23-14-12-8-10(11-6-7-24-9-11)4-5-13(12)21-15(22-14)17(18,19)20/h4-9H,1-3H3,(H,21,22,23)
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n/an/a 545n/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 mM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


Bioorg Med Chem Lett 11: 1157-60 (2001)


Article DOI: 10.1016/s0960-894x(01)00185-8
BindingDB Entry DOI: 10.7270/Q2JD4TZQ
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM6991
PNG
(6-substituted quinazoline 41 | N-tert-butyl-6-(pyr...)
Show SMILES CC(C)(C)Nc1nc(nc2ccc(cc12)-c1cccnc1)C(F)(F)F
Show InChI InChI=1S/C18H17F3N4/c1-17(2,3)25-15-13-9-11(12-5-4-8-22-10-12)6-7-14(13)23-16(24-15)18(19,20)21/h4-10H,1-3H3,(H,23,24,25)
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n/an/a 1.20E+3n/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 mM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


Bioorg Med Chem Lett 11: 1157-60 (2001)


Article DOI: 10.1016/s0960-894x(01)00185-8
BindingDB Entry DOI: 10.7270/Q2JD4TZQ
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM6992
PNG
(6-substituted quinazoline 42 | N-tert-butyl-6-phen...)
Show SMILES CC(C)(C)Nc1nc(nc2ccc(cc12)-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C19H18F3N3/c1-18(2,3)25-16-14-11-13(12-7-5-4-6-8-12)9-10-15(14)23-17(24-16)19(20,21)22/h4-11H,1-3H3,(H,23,24,25)
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n/an/a 1.80E+3n/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 mM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


Bioorg Med Chem Lett 11: 1157-60 (2001)


Article DOI: 10.1016/s0960-894x(01)00185-8
BindingDB Entry DOI: 10.7270/Q2JD4TZQ
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM6993
PNG
(6-substituted quinazoline 43 | N-tert-butyl-6-(2-m...)
Show SMILES COc1ccccc1-c1ccc2nc(nc(NC(C)(C)C)c2c1)C(F)(F)F
Show InChI InChI=1S/C20H20F3N3O/c1-19(2,3)26-17-14-11-12(13-7-5-6-8-16(13)27-4)9-10-15(14)24-18(25-17)20(21,22)23/h5-11H,1-4H3,(H,24,25,26)
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n/an/a>2.70E+3n/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


Bioorg Med Chem Lett 11: 1157-60 (2001)


Article DOI: 10.1016/s0960-894x(01)00185-8
BindingDB Entry DOI: 10.7270/Q2JD4TZQ
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM6994
PNG
(6-substituted quinazoline 44 | N-tert-butyl-6-(4-m...)
Show SMILES COc1ccc(cc1)-c1ccc2nc(nc(NC(C)(C)C)c2c1)C(F)(F)F
Show InChI InChI=1S/C20H20F3N3O/c1-19(2,3)26-17-15-11-13(12-5-8-14(27-4)9-6-12)7-10-16(15)24-18(25-17)20(21,22)23/h5-11H,1-4H3,(H,24,25,26)
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n/an/a>2.70E+4n/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


Bioorg Med Chem Lett 11: 1157-60 (2001)


Article DOI: 10.1016/s0960-894x(01)00185-8
BindingDB Entry DOI: 10.7270/Q2JD4TZQ
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM6995
PNG
(4-[4-(tert-butylamino)-2-(trifluoromethyl)quinazol...)
Show SMILES CC(C)(C)Nc1nc(nc2ccc(cc12)-c1ccc(O)cc1)C(F)(F)F
Show InChI InChI=1S/C19H18F3N3O/c1-18(2,3)25-16-14-10-12(11-4-7-13(26)8-5-11)6-9-15(14)23-17(24-16)19(20,21)22/h4-10,26H,1-3H3,(H,23,24,25)
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n/an/a 1.10E+4n/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


Bioorg Med Chem Lett 11: 1157-60 (2001)


Article DOI: 10.1016/s0960-894x(01)00185-8
BindingDB Entry DOI: 10.7270/Q2JD4TZQ
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM6996
PNG
(6-substituted quinazoline 46 | N-tert-butyl-6-(3-m...)
Show SMILES COc1cccc(c1)-c1ccc2nc(nc(NC(C)(C)C)c2c1)C(F)(F)F
Show InChI InChI=1S/C20H20F3N3O/c1-19(2,3)26-17-15-11-13(12-6-5-7-14(10-12)27-4)8-9-16(15)24-18(25-17)20(21,22)23/h5-11H,1-4H3,(H,24,25,26)
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n/an/a>6.70E+3n/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


Bioorg Med Chem Lett 11: 1157-60 (2001)


Article DOI: 10.1016/s0960-894x(01)00185-8
BindingDB Entry DOI: 10.7270/Q2JD4TZQ
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM6997
PNG
(3-[4-(tert-butylamino)-2-(trifluoromethyl)quinazol...)
Show SMILES CC(C)(C)Nc1nc(nc2ccc(cc12)-c1cccc(O)c1)C(F)(F)F
Show InChI InChI=1S/C19H18F3N3O/c1-18(2,3)25-16-14-10-12(11-5-4-6-13(26)9-11)7-8-15(14)23-17(24-16)19(20,21)22/h4-10,26H,1-3H3,(H,23,24,25)
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n/an/a 1.20E+4n/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


Bioorg Med Chem Lett 11: 1157-60 (2001)


Article DOI: 10.1016/s0960-894x(01)00185-8
BindingDB Entry DOI: 10.7270/Q2JD4TZQ
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM6998
PNG
(6-substituted quinazoline 48 | N-tert-butyl-6-[3-(...)
Show SMILES CC(C)(C)Nc1nc(nc2ccc(cc12)-c1cccc(c1)-c1cccnc1)C(F)(F)F
Show InChI InChI=1S/C24H21F3N4/c1-23(2,3)31-21-19-13-17(9-10-20(19)29-22(30-21)24(25,26)27)15-6-4-7-16(12-15)18-8-5-11-28-14-18/h4-14H,1-3H3,(H,29,30,31)
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n/an/a 8.30E+3n/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


Bioorg Med Chem Lett 11: 1157-60 (2001)


Article DOI: 10.1016/s0960-894x(01)00185-8
BindingDB Entry DOI: 10.7270/Q2JD4TZQ
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM6999
PNG
(6-substituted quinazoline 49 | N-tert-butyl-6-(4-c...)
Show SMILES CC(C)(C)Nc1nc(nc2ccc(cc12)-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C19H17ClF3N3/c1-18(2,3)26-16-14-10-12(11-4-7-13(20)8-5-11)6-9-15(14)24-17(25-16)19(21,22)23/h4-10H,1-3H3,(H,24,25,26)
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n/an/a>2.60E+4n/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


Bioorg Med Chem Lett 11: 1157-60 (2001)


Article DOI: 10.1016/s0960-894x(01)00185-8
BindingDB Entry DOI: 10.7270/Q2JD4TZQ
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM7000
PNG
(6-substituted quinazoline 50 | N-tert-butyl-6-(2,4...)
Show SMILES CC(C)(C)Nc1nc(nc2ccc(cc12)-c1ccc(Cl)cc1Cl)C(F)(F)F
Show InChI InChI=1S/C19H16Cl2F3N3/c1-18(2,3)27-16-13-8-10(12-6-5-11(20)9-14(12)21)4-7-15(13)25-17(26-16)19(22,23)24/h4-9H,1-3H3,(H,25,26,27)
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n/an/a>2.40E+3n/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


Bioorg Med Chem Lett 11: 1157-60 (2001)


Article DOI: 10.1016/s0960-894x(01)00185-8
BindingDB Entry DOI: 10.7270/Q2JD4TZQ
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM7001
PNG
(6-(3-aminophenyl)-N-tert-butyl-2-(trifluoromethyl)...)
Show SMILES CC(C)(C)Nc1nc(nc2ccc(cc12)-c1cccc(N)c1)C(F)(F)F
Show InChI InChI=1S/C19H19F3N4/c1-18(2,3)26-16-14-10-12(11-5-4-6-13(23)9-11)7-8-15(14)24-17(25-16)19(20,21)22/h4-10H,23H2,1-3H3,(H,24,25,26)
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n/an/a>2.10E+3n/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


Bioorg Med Chem Lett 11: 1157-60 (2001)


Article DOI: 10.1016/s0960-894x(01)00185-8
BindingDB Entry DOI: 10.7270/Q2JD4TZQ
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM7002
PNG
(6-(4-aminophenyl)-N-tert-butyl-2-(trifluoromethyl)...)
Show SMILES CC(C)(C)Nc1nc(nc2ccc(cc12)-c1ccc(N)cc1)C(F)(F)F
Show InChI InChI=1S/C19H19F3N4/c1-18(2,3)26-16-14-10-12(11-4-7-13(23)8-5-11)6-9-15(14)24-17(25-16)19(20,21)22/h4-10H,23H2,1-3H3,(H,24,25,26)
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n/an/a>1.10E+3n/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


Bioorg Med Chem Lett 11: 1157-60 (2001)


Article DOI: 10.1016/s0960-894x(01)00185-8
BindingDB Entry DOI: 10.7270/Q2JD4TZQ
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM7003
PNG
(3-[4-(tert-butylamino)-2-(trifluoromethyl)quinazol...)
Show SMILES CC(C)(C)Nc1nc(nc2ccc(cc12)-c1cccc(c1)C(N)=O)C(F)(F)F
Show InChI InChI=1S/C20H19F3N4O/c1-19(2,3)27-17-14-10-12(11-5-4-6-13(9-11)16(24)28)7-8-15(14)25-18(26-17)20(21,22)23/h4-10H,1-3H3,(H2,24,28)(H,25,26,27)
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n/an/a>2.50E+3n/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


Bioorg Med Chem Lett 11: 1157-60 (2001)


Article DOI: 10.1016/s0960-894x(01)00185-8
BindingDB Entry DOI: 10.7270/Q2JD4TZQ
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM6993
PNG
(6-substituted quinazoline 43 | N-tert-butyl-6-(2-m...)
Show SMILES COc1ccccc1-c1ccc2nc(nc(NC(C)(C)C)c2c1)C(F)(F)F
Show InChI InChI=1S/C20H20F3N3O/c1-19(2,3)26-17-14-11-12(13-7-5-6-8-16(13)27-4)9-10-15(14)24-18(25-17)20(21,22)23/h5-11H,1-4H3,(H,24,25,26)
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n/an/a 1.00E+3n/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


Bioorg Med Chem Lett 11: 1157-60 (2001)


Article DOI: 10.1016/s0960-894x(01)00185-8
BindingDB Entry DOI: 10.7270/Q2JD4TZQ
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM6994
PNG
(6-substituted quinazoline 44 | N-tert-butyl-6-(4-m...)
Show SMILES COc1ccc(cc1)-c1ccc2nc(nc(NC(C)(C)C)c2c1)C(F)(F)F
Show InChI InChI=1S/C20H20F3N3O/c1-19(2,3)26-17-15-11-13(12-5-8-14(27-4)9-6-12)7-10-16(15)24-18(25-17)20(21,22)23/h5-11H,1-4H3,(H,24,25,26)
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n/an/a 1.00E+4n/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


Bioorg Med Chem Lett 11: 1157-60 (2001)


Article DOI: 10.1016/s0960-894x(01)00185-8
BindingDB Entry DOI: 10.7270/Q2JD4TZQ
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM6995
PNG
(4-[4-(tert-butylamino)-2-(trifluoromethyl)quinazol...)
Show SMILES CC(C)(C)Nc1nc(nc2ccc(cc12)-c1ccc(O)cc1)C(F)(F)F
Show InChI InChI=1S/C19H18F3N3O/c1-18(2,3)25-16-14-10-12(11-4-7-13(26)8-5-11)6-9-15(14)23-17(24-16)19(20,21)22/h4-10,26H,1-3H3,(H,23,24,25)
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n/an/a 700n/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


Bioorg Med Chem Lett 11: 1157-60 (2001)


Article DOI: 10.1016/s0960-894x(01)00185-8
BindingDB Entry DOI: 10.7270/Q2JD4TZQ
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM6996
PNG
(6-substituted quinazoline 46 | N-tert-butyl-6-(3-m...)
Show SMILES COc1cccc(c1)-c1ccc2nc(nc(NC(C)(C)C)c2c1)C(F)(F)F
Show InChI InChI=1S/C20H20F3N3O/c1-19(2,3)26-17-15-11-13(12-6-5-7-14(10-12)27-4)8-9-16(15)24-18(25-17)20(21,22)23/h5-11H,1-4H3,(H,24,25,26)
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n/an/a 3.30E+3n/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


Bioorg Med Chem Lett 11: 1157-60 (2001)


Article DOI: 10.1016/s0960-894x(01)00185-8
BindingDB Entry DOI: 10.7270/Q2JD4TZQ
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM6997
PNG
(3-[4-(tert-butylamino)-2-(trifluoromethyl)quinazol...)
Show SMILES CC(C)(C)Nc1nc(nc2ccc(cc12)-c1cccc(O)c1)C(F)(F)F
Show InChI InChI=1S/C19H18F3N3O/c1-18(2,3)25-16-14-10-12(11-5-4-6-13(26)9-11)7-8-15(14)23-17(24-16)19(20,21)22/h4-10,26H,1-3H3,(H,23,24,25)
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n/an/a 1.00E+3n/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


Bioorg Med Chem Lett 11: 1157-60 (2001)


Article DOI: 10.1016/s0960-894x(01)00185-8
BindingDB Entry DOI: 10.7270/Q2JD4TZQ
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM6998
PNG
(6-substituted quinazoline 48 | N-tert-butyl-6-[3-(...)
Show SMILES CC(C)(C)Nc1nc(nc2ccc(cc12)-c1cccc(c1)-c1cccnc1)C(F)(F)F
Show InChI InChI=1S/C24H21F3N4/c1-23(2,3)31-21-19-13-17(9-10-20(19)29-22(30-21)24(25,26)27)15-6-4-7-16(12-15)18-8-5-11-28-14-18/h4-14H,1-3H3,(H,29,30,31)
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n/an/a 1.20E+3n/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


Bioorg Med Chem Lett 11: 1157-60 (2001)


Article DOI: 10.1016/s0960-894x(01)00185-8
BindingDB Entry DOI: 10.7270/Q2JD4TZQ
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM6999
PNG
(6-substituted quinazoline 49 | N-tert-butyl-6-(4-c...)
Show SMILES CC(C)(C)Nc1nc(nc2ccc(cc12)-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C19H17ClF3N3/c1-18(2,3)26-16-14-10-12(11-4-7-13(20)8-5-11)6-9-15(14)24-17(25-16)19(21,22)23/h4-10H,1-3H3,(H,24,25,26)
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n/an/a 2.60E+3n/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


Bioorg Med Chem Lett 11: 1157-60 (2001)


Article DOI: 10.1016/s0960-894x(01)00185-8
BindingDB Entry DOI: 10.7270/Q2JD4TZQ
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM7000
PNG
(6-substituted quinazoline 50 | N-tert-butyl-6-(2,4...)
Show SMILES CC(C)(C)Nc1nc(nc2ccc(cc12)-c1ccc(Cl)cc1Cl)C(F)(F)F
Show InChI InChI=1S/C19H16Cl2F3N3/c1-18(2,3)27-16-13-8-10(12-6-5-11(20)9-14(12)21)4-7-15(13)25-17(26-16)19(22,23)24/h4-9H,1-3H3,(H,25,26,27)
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n/an/a>1.20E+4n/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


Bioorg Med Chem Lett 11: 1157-60 (2001)


Article DOI: 10.1016/s0960-894x(01)00185-8
BindingDB Entry DOI: 10.7270/Q2JD4TZQ
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM7001
PNG
(6-(3-aminophenyl)-N-tert-butyl-2-(trifluoromethyl)...)
Show SMILES CC(C)(C)Nc1nc(nc2ccc(cc12)-c1cccc(N)c1)C(F)(F)F
Show InChI InChI=1S/C19H19F3N4/c1-18(2,3)26-16-14-10-12(11-5-4-6-13(23)9-11)7-8-15(14)24-17(25-16)19(20,21)22/h4-10H,23H2,1-3H3,(H,24,25,26)
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n/an/a 600n/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


Bioorg Med Chem Lett 11: 1157-60 (2001)


Article DOI: 10.1016/s0960-894x(01)00185-8
BindingDB Entry DOI: 10.7270/Q2JD4TZQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CDK2/CycE


(Homo sapiens (human))
BDBM7002
PNG
(6-(4-aminophenyl)-N-tert-butyl-2-(trifluoromethyl)...)
Show SMILES CC(C)(C)Nc1nc(nc2ccc(cc12)-c1ccc(N)cc1)C(F)(F)F
Show InChI InChI=1S/C19H19F3N4/c1-18(2,3)26-16-14-10-12(11-4-7-13(23)8-5-11)6-9-15(14)24-17(25-16)19(20,21)22/h4-10H,23H2,1-3H3,(H,24,25,26)
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n/an/a 1.10E+3n/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


Bioorg Med Chem Lett 11: 1157-60 (2001)


Article DOI: 10.1016/s0960-894x(01)00185-8
BindingDB Entry DOI: 10.7270/Q2JD4TZQ
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM7003
PNG
(3-[4-(tert-butylamino)-2-(trifluoromethyl)quinazol...)
Show SMILES CC(C)(C)Nc1nc(nc2ccc(cc12)-c1cccc(c1)C(N)=O)C(F)(F)F
Show InChI InChI=1S/C20H19F3N4O/c1-19(2,3)27-17-14-10-12(11-5-4-6-13(9-11)16(24)28)7-8-15(14)25-18(26-17)20(21,22)23/h4-10H,1-3H3,(H2,24,28)(H,25,26,27)
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n/an/a 1.30E+3n/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


Bioorg Med Chem Lett 11: 1157-60 (2001)


Article DOI: 10.1016/s0960-894x(01)00185-8
BindingDB Entry DOI: 10.7270/Q2JD4TZQ
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM6991
PNG
(6-substituted quinazoline 41 | N-tert-butyl-6-(pyr...)
Show SMILES CC(C)(C)Nc1nc(nc2ccc(cc12)-c1cccnc1)C(F)(F)F
Show InChI InChI=1S/C18H17F3N4/c1-17(2,3)25-15-13-9-11(12-5-4-8-22-10-12)6-7-14(13)23-16(24-15)18(19,20)21/h4-10H,1-3H3,(H,23,24,25)
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n/an/a 1.20E+3n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK2


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM6988
PNG
(6-substituted quinazoline 38 | N-tert-butyl-6-(thi...)
Show SMILES CC(C)(C)Nc1nc(nc2ccc(cc12)-c1ccsc1)C(F)(F)F
Show InChI InChI=1S/C17H16F3N3S/c1-16(2,3)23-14-12-8-10(11-6-7-24-9-11)4-5-13(12)21-15(22-14)17(18,19)20/h4-9H,1-3H3,(H,21,22,23)
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n/an/a 3.55E+3n/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 mM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


Bioorg Med Chem Lett 11: 1157-60 (2001)


Article DOI: 10.1016/s0960-894x(01)00185-8
BindingDB Entry DOI: 10.7270/Q2JD4TZQ
More data for this
Ligand-Target Pair