Compile Data Set for Download or QSAR
Found 20 Enz. Inhib. hit(s) with all data for entry = 50033562
TargetCyclin-dependent kinase 2/G1/S-specific cyclin-E1(Homo sapiens (Human))
Imperial College

Curated by ChEMBL
LigandPNGBDBM50347388(CHEMBL1234833)
Show SMILES CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)[C@H](O)CO)nc12
Show InChI InChI=1S/C20H27N5O3/c1-13(2)15-10-22-25-19(21-9-14-6-4-3-5-7-14)8-18(24-20(15)25)23-16(11-26)17(28)12-27/h3-8,10,13,16-17,21,26-28H,9,11-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
Affinity DataIC50: 3nMAssay Description:Inhibition of CDK2/cyclinE assessed as amount of ATP released by luciferase activity based PKLight assayMore data for this Ligand-Target Pair
TargetCyclin-H/Cyclin-dependent kinase 7(Homo sapiens (Human))
Imperial College

Curated by ChEMBL
LigandPNGBDBM50347389(CHEMBL1801932)
Show SMILES CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12
Show InChI InChI=1S/C22H32N6/c1-17(2)19-16-26-28-21(25-15-18-10-6-5-7-11-18)14-20(27-22(19)28)24-13-9-4-3-8-12-23/h5-7,10-11,14,16-17,25H,3-4,8-9,12-13,15,23H2,1-2H3,(H,24,27)
Affinity DataIC50: 21nMAssay Description:Inhibition of CDK7/cyclinH/MAT1 assessed as amount of ATP released by luciferase activity based PKLight assayMore data for this Ligand-Target Pair
TargetCyclin-dependent kinase/G2/mitotic-specific cyclin- 1(Homo sapiens (Human))
Imperial College

Curated by ChEMBL
LigandPNGBDBM50347388(CHEMBL1234833)
Show SMILES CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)[C@H](O)CO)nc12
Show InChI InChI=1S/C20H27N5O3/c1-13(2)15-10-22-25-19(21-9-14-6-4-3-5-7-14)8-18(24-20(15)25)23-16(11-26)17(28)12-27/h3-8,10,13,16-17,21,26-28H,9,11-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
Affinity DataIC50: 33nMAssay Description:Inhibition of CDK1/cyclinB1 assessed as amount of ATP released by luciferase activity based PKLight assayMore data for this Ligand-Target Pair
TargetCyclin-T1/Cyclin-dependent kinase 9(Homo sapiens (Human))
Imperial College

Curated by ChEMBL
LigandPNGBDBM50347388(CHEMBL1234833)
Show SMILES CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)[C@H](O)CO)nc12
Show InChI InChI=1S/C20H27N5O3/c1-13(2)15-10-22-25-19(21-9-14-6-4-3-5-7-14)8-18(24-20(15)25)23-16(11-26)17(28)12-27/h3-8,10,13,16-17,21,26-28H,9,11-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
Affinity DataIC50: 90nMAssay Description:Inhibition of CDK9/cyclinT assessed as amount of ATP released by luciferase activity based PKLight assayMore data for this Ligand-Target Pair
TargetCyclin-dependent kinase 2/G1/S-specific cyclin-E1(Homo sapiens (Human))
Imperial College

Curated by ChEMBL
LigandPNGBDBM7533((2R)-2-[[6-(benzylamino)-9-isopropyl-purin-2-yl]am...)
Show SMILES CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
Affinity DataIC50: 100nMAssay Description:Inhibition of CDK2/cyclinE assessed as amount of ATP released by luciferase activity based PKLight assayMore data for this Ligand-Target Pair
TargetCyclin-H/Cyclin-dependent kinase 7(Homo sapiens (Human))
Imperial College

Curated by ChEMBL
LigandPNGBDBM50347388(CHEMBL1234833)
Show SMILES CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)[C@H](O)CO)nc12
Show InChI InChI=1S/C20H27N5O3/c1-13(2)15-10-22-25-19(21-9-14-6-4-3-5-7-14)8-18(24-20(15)25)23-16(11-26)17(28)12-27/h3-8,10,13,16-17,21,26-28H,9,11-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
Affinity DataIC50: 250nMAssay Description:Inhibition of CDK7/cyclinH/MAT1 assessed as amount of ATP released by luciferase activity based PKLight assayMore data for this Ligand-Target Pair
TargetMitogen-activated protein kinase 15(Homo sapiens (Human))
Imperial College

Curated by ChEMBL
LigandPNGBDBM50347388(CHEMBL1234833)
Show SMILES CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)[C@H](O)CO)nc12
Show InChI InChI=1S/C20H27N5O3/c1-13(2)15-10-22-25-19(21-9-14-6-4-3-5-7-14)8-18(24-20(15)25)23-16(11-26)17(28)12-27/h3-8,10,13,16-17,21,26-28H,9,11-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
Affinity DataIC50: 330nMAssay Description:Inhibition of ERK8More data for this Ligand-Target Pair
TargetCyclin-H/Cyclin-dependent kinase 7(Homo sapiens (Human))
Imperial College

Curated by ChEMBL
LigandPNGBDBM7533((2R)-2-[[6-(benzylamino)-9-isopropyl-purin-2-yl]am...)
Show SMILES CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
Affinity DataIC50: 540nMAssay Description:Inhibition of CDK7/cyclinH/MAT1 assessed as amount of ATP released by luciferase activity based PKLight assayMore data for this Ligand-Target Pair
TargetCyclin-T1/Cyclin-dependent kinase 9(Homo sapiens (Human))
Imperial College

Curated by ChEMBL
LigandPNGBDBM7533((2R)-2-[[6-(benzylamino)-9-isopropyl-purin-2-yl]am...)
Show SMILES CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
Affinity DataIC50: 950nMAssay Description:Inhibition of CDK9/cyclinT assessed as amount of ATP released by luciferase activity based PKLight assayMore data for this Ligand-Target Pair
TargetCasein kinase I isoform alpha(Homo sapiens (Human))
Imperial College

Curated by ChEMBL
LigandPNGBDBM50347388(CHEMBL1234833)
Show SMILES CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)[C@H](O)CO)nc12
Show InChI InChI=1S/C20H27N5O3/c1-13(2)15-10-22-25-19(21-9-14-6-4-3-5-7-14)8-18(24-20(15)25)23-16(11-26)17(28)12-27/h3-8,10,13,16-17,21,26-28H,9,11-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
Affinity DataIC50: 1.04E+3nMAssay Description:Inhibition of CK1More data for this Ligand-Target Pair
TargetInsulin receptor-related protein(Homo sapiens (Human))
Imperial College

Curated by ChEMBL
LigandPNGBDBM50347388(CHEMBL1234833)
Show SMILES CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)[C@H](O)CO)nc12
Show InChI InChI=1S/C20H27N5O3/c1-13(2)15-10-22-25-19(21-9-14-6-4-3-5-7-14)8-18(24-20(15)25)23-16(11-26)17(28)12-27/h3-8,10,13,16-17,21,26-28H,9,11-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
Affinity DataIC50: 1.80E+3nMAssay Description:Inhibition of IRRMore data for this Ligand-Target Pair
TargetCyclin-dependent kinase/G2/mitotic-specific cyclin- 1(Homo sapiens (Human))
Imperial College

Curated by ChEMBL
LigandPNGBDBM7533((2R)-2-[[6-(benzylamino)-9-isopropyl-purin-2-yl]am...)
Show SMILES CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
Affinity DataIC50: 2.10E+3nMAssay Description:Inhibition of CDK1/cyclinB1 assessed as amount of ATP released by luciferase activity based PKLight assayMore data for this Ligand-Target Pair
TargetDual specificity tyrosine-phosphorylation-regulated kinase 1A(Homo sapiens (Human))
Imperial College

Curated by ChEMBL
LigandPNGBDBM50347388(CHEMBL1234833)
Show SMILES CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)[C@H](O)CO)nc12
Show InChI InChI=1S/C20H27N5O3/c1-13(2)15-10-22-25-19(21-9-14-6-4-3-5-7-14)8-18(24-20(15)25)23-16(11-26)17(28)12-27/h3-8,10,13,16-17,21,26-28H,9,11-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
Affinity DataIC50: 2.10E+3nMAssay Description:Inhibition of DYRK1AMore data for this Ligand-Target Pair
TargetCalcium/calmodulin-dependent protein kinase kinase 2(Homo sapiens (Human))
Imperial College

Curated by ChEMBL
LigandPNGBDBM50347388(CHEMBL1234833)
Show SMILES CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)[C@H](O)CO)nc12
Show InChI InChI=1S/C20H27N5O3/c1-13(2)15-10-22-25-19(21-9-14-6-4-3-5-7-14)8-18(24-20(15)25)23-16(11-26)17(28)12-27/h3-8,10,13,16-17,21,26-28H,9,11-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
Affinity DataIC50: 2.45E+3nMAssay Description:Inhibition of CAMKKbetaMore data for this Ligand-Target Pair
TargetMitogen-activated protein kinase 1(Homo sapiens (Human))
Imperial College

Curated by ChEMBL
LigandPNGBDBM50347388(CHEMBL1234833)
Show SMILES CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)[C@H](O)CO)nc12
Show InChI InChI=1S/C20H27N5O3/c1-13(2)15-10-22-25-19(21-9-14-6-4-3-5-7-14)8-18(24-20(15)25)23-16(11-26)17(28)12-27/h3-8,10,13,16-17,21,26-28H,9,11-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
Affinity DataIC50: 3.11E+3nMAssay Description:Inhibition of ERK2More data for this Ligand-Target Pair
TargetMitogen-activated protein kinase 3(Homo sapiens (Human))
Imperial College

Curated by ChEMBL
LigandPNGBDBM50347388(CHEMBL1234833)
Show SMILES CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)[C@H](O)CO)nc12
Show InChI InChI=1S/C20H27N5O3/c1-13(2)15-10-22-25-19(21-9-14-6-4-3-5-7-14)8-18(24-20(15)25)23-16(11-26)17(28)12-27/h3-8,10,13,16-17,21,26-28H,9,11-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
Affinity DataIC50: 3.73E+3nMAssay Description:Inhibition of ERK1More data for this Ligand-Target Pair
TargetCyclin-dependent kinase 4/G1/S-specific cyclin-D1(Homo sapiens (Human))
Imperial College

Curated by ChEMBL
LigandPNGBDBM7533((2R)-2-[[6-(benzylamino)-9-isopropyl-purin-2-yl]am...)
Show SMILES CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
Affinity DataIC50: 1.35E+4nMAssay Description:Inhibition of CDK4/cyclinD1 assessed as amount of ATP released by luciferase activity based PKLight assayMore data for this Ligand-Target Pair
TargetCyclin-dependent kinase 4/G1/S-specific cyclin-D1(Homo sapiens (Human))
Imperial College

Curated by ChEMBL
LigandPNGBDBM50347388(CHEMBL1234833)
Show SMILES CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)[C@H](O)CO)nc12
Show InChI InChI=1S/C20H27N5O3/c1-13(2)15-10-22-25-19(21-9-14-6-4-3-5-7-14)8-18(24-20(15)25)23-16(11-26)17(28)12-27/h3-8,10,13,16-17,21,26-28H,9,11-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
Affinity DataIC50: 2.00E+4nMAssay Description:Inhibition of CDK4/cyclinD1 assessed as amount of ATP released by luciferase activity based PKLight assayMore data for this Ligand-Target Pair
TargetCyclin-dependent kinase 6/G1/S-specific cyclin-D1(Homo sapiens (Human))
Imperial College

Curated by ChEMBL
LigandPNGBDBM7533((2R)-2-[[6-(benzylamino)-9-isopropyl-purin-2-yl]am...)
Show SMILES CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
Affinity DataIC50: 2.35E+4nMAssay Description:Inhibition of CDK6/cyclinD1 assessed as amount of ATP released by luciferase activity based PKLight assayMore data for this Ligand-Target Pair
TargetCyclin-dependent kinase 6/G1/S-specific cyclin-D1(Homo sapiens (Human))
Imperial College

Curated by ChEMBL
LigandPNGBDBM50347388(CHEMBL1234833)
Show SMILES CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)[C@H](O)CO)nc12
Show InChI InChI=1S/C20H27N5O3/c1-13(2)15-10-22-25-19(21-9-14-6-4-3-5-7-14)8-18(24-20(15)25)23-16(11-26)17(28)12-27/h3-8,10,13,16-17,21,26-28H,9,11-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
Affinity DataIC50: 3.55E+4nMAssay Description:Inhibition of CDK6/cyclinD1 assessed as amount of ATP released by luciferase activity based PKLight assayMore data for this Ligand-Target Pair