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15 molecules are shown

Compile data set for download or QSAR
Wt: 334.3
BDBM31533
Wt: 418.4
BDBM31539
Wt: 432.5
BDBM31540
Wt: 418.4
BDBM31541
Wt: 348.4
BDBM31543
Wt: 446.5
BDBM31544
Wt: 460.5
BDBM31545
Purchase
Wt: 460.5
BDBM31546
Wt: 447.5
BDBM31547
Wt: 474.6
BDBM31551
Wt: 474.6
BDBM31552
Wt: 405.4
BDBM31555
Wt: 405.4
BDBM31556
Wt: 419.5
BDBM31557
Wt: 419.5
BDBM31558

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 43 hits for monomerid = 31533,31539,31540,31541,31543,31544,31545,31546,31547,31551,31552,31555,31556,31557,31558   
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 2 (CDK2)


(Homo sapiens (Human))
BDBM31533
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 16)
Show SMILES CNC(=O)c1nn(C)c-2c1CCc1cnc(Nc3ccccc3)nc-21
Show InChI InChI=1S/C18H18N6O/c1-19-17(25)15-13-9-8-11-10-20-18(21-12-6-4-3-5-7-12)22-14(11)16(13)24(2)23-15/h3-7,10H,8-9H2,1-2H3,(H,19,25)(H,20,21,22)
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n/an/a 19n/an/an/an/a7.423



Nerviano Medical Sciences Srl



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates, followed by quantitation of the phosphorylat...


J Med Chem 52: 5152-63 (2009)


Article DOI: 10.1021/jm9006559
BindingDB Entry DOI: 10.7270/Q2JH3JJP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM31533
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 16)
Show SMILES CNC(=O)c1nn(C)c-2c1CCc1cnc(Nc3ccccc3)nc-21
Show InChI InChI=1S/C18H18N6O/c1-19-17(25)15-13-9-8-11-10-20-18(21-12-6-4-3-5-7-12)22-14(11)16(13)24(2)23-15/h3-7,10H,8-9H2,1-2H3,(H,19,25)(H,20,21,22)
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n/an/a 4.22E+3n/an/an/an/an/an/a



Nerviano Medical Sciences srl

Curated by ChEMBL


Assay Description
Inhibition of PLK1 assessed as [33P]-gamma-ATP incorporation into substrate by gamma counting


Bioorg Med Chem Lett 21: 4507-11 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.122
BindingDB Entry DOI: 10.7270/Q2R211RS
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM31540
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 23)
Show SMILES CNC(=O)c1nn(C)c-2c1CCc1cnc(Nc3ccc(cc3)N3CCN(C)CC3)nc-21
Show InChI InChI=1S/C23H28N8O/c1-24-22(32)20-18-9-4-15-14-25-23(27-19(15)21(18)30(3)28-20)26-16-5-7-17(8-6-16)31-12-10-29(2)11-13-31/h5-8,14H,4,9-13H2,1-3H3,(H,24,32)(H,25,26,27)
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n/an/a 45n/an/an/an/a7.423



Nerviano Medical Sciences Srl



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates, followed by quantitation of the phosphorylat...


J Med Chem 52: 5152-63 (2009)


Article DOI: 10.1021/jm9006559
BindingDB Entry DOI: 10.7270/Q2JH3JJP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM31541
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 24)
Show SMILES CN1CCN(CC1)c1cccc(Nc2ncc3CCc4c(nn(C)c4-c3n2)C(N)=O)c1
Show InChI InChI=1S/C22H26N8O/c1-28-8-10-30(11-9-28)16-5-3-4-15(12-16)25-22-24-13-14-6-7-17-19(21(23)31)27-29(2)20(17)18(14)26-22/h3-5,12-13H,6-11H2,1-2H3,(H2,23,31)(H,24,25,26)
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n/an/a 1n/an/an/an/a7.423



Nerviano Medical Sciences Srl



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates, followed by quantitation of the phosphorylat...


J Med Chem 52: 5152-63 (2009)


Article DOI: 10.1021/jm9006559
BindingDB Entry DOI: 10.7270/Q2JH3JJP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM31543
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 26)
Show SMILES Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3)ncc1CC2(C)C
Show InChI InChI=1S/C19H20N6O/c1-19(2)9-11-10-21-18(22-12-7-5-4-6-8-12)23-14(11)16-13(19)15(17(20)26)24-25(16)3/h4-8,10H,9H2,1-3H3,(H2,20,26)(H,21,22,23)
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n/an/a 24n/an/an/an/a7.423



Nerviano Medical Sciences Srl



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates, followed by quantitation of the phosphorylat...


J Med Chem 52: 5152-63 (2009)


Article DOI: 10.1021/jm9006559
BindingDB Entry DOI: 10.7270/Q2JH3JJP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM31544
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 27)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3CC(C)(C)c4c(nn(C)c4-c3n2)C(N)=O)cc1
Show InChI InChI=1S/C24H30N8O/c1-24(2)13-15-14-26-23(28-19(15)21-18(24)20(22(25)33)29-31(21)4)27-16-5-7-17(8-6-16)32-11-9-30(3)10-12-32/h5-8,14H,9-13H2,1-4H3,(H2,25,33)(H,26,27,28)
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n/an/a 17n/an/an/an/a7.423



Nerviano Medical Sciences Srl



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates, followed by quantitation of the phosphorylat...


J Med Chem 52: 5152-63 (2009)


Article DOI: 10.1021/jm9006559
BindingDB Entry DOI: 10.7270/Q2JH3JJP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM31545
PNG
(Milciclib | pyrazolo[4,3-h]quinazoline-3-carboxami...)
Show SMILES CNC(=O)c1nn(C)c-2c1C(C)(C)Cc1cnc(Nc3ccc(cc3)N3CCN(C)CC3)nc-21
Show InChI InChI=1S/C25H32N8O/c1-25(2)14-16-15-27-24(29-20(16)22-19(25)21(23(34)26-3)30-32(22)5)28-17-6-8-18(9-7-17)33-12-10-31(4)11-13-33/h6-9,15H,10-14H2,1-5H3,(H,26,34)(H,27,28,29)
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n/an/a 45n/an/an/an/a7.423



Nerviano Medical Sciences Srl



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates, followed by quantitation of the phosphorylat...


J Med Chem 52: 5152-63 (2009)


Article DOI: 10.1021/jm9006559
BindingDB Entry DOI: 10.7270/Q2JH3JJP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM31546
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 29)
Show SMILES CNC(=O)c1nn(C)c-2c1C(C)(C)Cc1cnc(Nc3cccc(c3)N3CCN(C)CC3)nc-21
Show InChI InChI=1S/C25H32N8O/c1-25(2)14-16-15-27-24(29-20(16)22-19(25)21(23(34)26-3)30-32(22)5)28-17-7-6-8-18(13-17)33-11-9-31(4)10-12-33/h6-8,13,15H,9-12,14H2,1-5H3,(H,26,34)(H,27,28,29)
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n/an/a 31n/an/an/an/a7.423



Nerviano Medical Sciences Srl



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates, followed by quantitation of the phosphorylat...


J Med Chem 52: 5152-63 (2009)


Article DOI: 10.1021/jm9006559
BindingDB Entry DOI: 10.7270/Q2JH3JJP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM31547
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 30)
Show SMILES CNC(=O)c1nn(C)c-2c1C(C)(C)Cc1cnc(Nc3ccc(cc3)N3CCOCC3)nc-21
Show InChI InChI=1S/C24H29N7O2/c1-24(2)13-15-14-26-23(27-16-5-7-17(8-6-16)31-9-11-33-12-10-31)28-19(15)21-18(24)20(22(32)25-3)29-30(21)4/h5-8,14H,9-13H2,1-4H3,(H,25,32)(H,26,27,28)
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n/an/a 137n/an/an/an/a7.423



Nerviano Medical Sciences Srl



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates, followed by quantitation of the phosphorylat...


J Med Chem 52: 5152-63 (2009)


Article DOI: 10.1021/jm9006559
BindingDB Entry DOI: 10.7270/Q2JH3JJP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM31551
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 34)
Show SMILES CNC(=O)c1nn(C)c-2c1C(C)(C)Cc1cnc(Nc3ccc(CN4CCN(C)CC4)cc3)nc-21
Show InChI InChI=1S/C26H34N8O/c1-26(2)14-18-15-28-25(30-21(18)23-20(26)22(24(35)27-3)31-33(23)5)29-19-8-6-17(7-9-19)16-34-12-10-32(4)11-13-34/h6-9,15H,10-14,16H2,1-5H3,(H,27,35)(H,28,29,30)
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n/an/a 55n/an/an/an/a7.423



Nerviano Medical Sciences Srl



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates, followed by quantitation of the phosphorylat...


J Med Chem 52: 5152-63 (2009)


Article DOI: 10.1021/jm9006559
BindingDB Entry DOI: 10.7270/Q2JH3JJP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM31552
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 35)
Show SMILES CNC(=O)c1nn(C)c-2c1C(C)(C)Cc1cnc(Nc3cccc(CN4CCN(C)CC4)c3)nc-21
Show InChI InChI=1S/C26H34N8O/c1-26(2)14-18-15-28-25(30-21(18)23-20(26)22(24(35)27-3)31-33(23)5)29-19-8-6-7-17(13-19)16-34-11-9-32(4)10-12-34/h6-8,13,15H,9-12,14,16H2,1-5H3,(H,27,35)(H,28,29,30)
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n/an/a 59n/an/an/an/a7.423



Nerviano Medical Sciences Srl



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates, followed by quantitation of the phosphorylat...


J Med Chem 52: 5152-63 (2009)


Article DOI: 10.1021/jm9006559
BindingDB Entry DOI: 10.7270/Q2JH3JJP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM31555
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 38)
Show SMILES CNC(=O)c1nn(C)c-2c1C(C)(C)Cc1cnc(Nc3ccc(cc3)N(C)C)nc-21
Show InChI InChI=1S/C22H27N7O/c1-22(2)11-13-12-24-21(25-14-7-9-15(10-8-14)28(4)5)26-17(13)19-16(22)18(20(30)23-3)27-29(19)6/h7-10,12H,11H2,1-6H3,(H,23,30)(H,24,25,26)
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n/an/a 59n/an/an/an/a7.423



Nerviano Medical Sciences Srl



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates, followed by quantitation of the phosphorylat...


J Med Chem 52: 5152-63 (2009)


Article DOI: 10.1021/jm9006559
BindingDB Entry DOI: 10.7270/Q2JH3JJP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM31556
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 39)
Show SMILES CNC(=O)c1nn(C)c-2c1C(C)(C)Cc1cnc(Nc3cccc(c3)N(C)C)nc-21
Show InChI InChI=1S/C22H27N7O/c1-22(2)11-13-12-24-21(25-14-8-7-9-15(10-14)28(4)5)26-17(13)19-16(22)18(20(30)23-3)27-29(19)6/h7-10,12H,11H2,1-6H3,(H,23,30)(H,24,25,26)
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n/an/a 220n/an/an/an/a7.423



Nerviano Medical Sciences Srl



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates, followed by quantitation of the phosphorylat...


J Med Chem 52: 5152-63 (2009)


Article DOI: 10.1021/jm9006559
BindingDB Entry DOI: 10.7270/Q2JH3JJP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM31557
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 40)
Show SMILES CNC(=O)c1nn(C)c-2c1C(C)(C)Cc1cnc(Nc3ccc(CN(C)C)cc3)nc-21
Show InChI InChI=1S/C23H29N7O/c1-23(2)11-15-12-25-22(26-16-9-7-14(8-10-16)13-29(4)5)27-18(15)20-17(23)19(21(31)24-3)28-30(20)6/h7-10,12H,11,13H2,1-6H3,(H,24,31)(H,25,26,27)
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n/an/a 35n/an/an/an/a7.423



Nerviano Medical Sciences Srl



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates, followed by quantitation of the phosphorylat...


J Med Chem 52: 5152-63 (2009)


Article DOI: 10.1021/jm9006559
BindingDB Entry DOI: 10.7270/Q2JH3JJP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM31558
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 41)
Show SMILES CNC(=O)c1nn(C)c-2c1C(C)(C)Cc1cnc(Nc3cccc(CN(C)C)c3)nc-21
Show InChI InChI=1S/C23H29N7O/c1-23(2)11-15-12-25-22(26-16-9-7-8-14(10-16)13-29(4)5)27-18(15)20-17(23)19(21(31)24-3)28-30(20)6/h7-10,12H,11,13H2,1-6H3,(H,24,31)(H,25,26,27)
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n/an/a 83n/an/an/an/a7.423



Nerviano Medical Sciences Srl



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates, followed by quantitation of the phosphorylat...


J Med Chem 52: 5152-63 (2009)


Article DOI: 10.1021/jm9006559
BindingDB Entry DOI: 10.7270/Q2JH3JJP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (Human))
BDBM31545
PNG
(Milciclib | pyrazolo[4,3-h]quinazoline-3-carboxami...)
Show SMILES CNC(=O)c1nn(C)c-2c1C(C)(C)Cc1cnc(Nc3ccc(cc3)N3CCN(C)CC3)nc-21
Show InChI InChI=1S/C25H32N8O/c1-25(2)14-16-15-27-24(29-20(16)22-19(25)21(23(34)26-3)30-32(22)5)28-17-6-8-18(9-7-17)33-12-10-31(4)11-13-33/h6-9,15H,10-14H2,1-5H3,(H,26,34)(H,27,28,29)
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n/an/a 265n/an/an/an/a7.423



Nerviano Medical Sciences Srl



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates, followed by quantitation of the phosphorylat...


J Med Chem 52: 5152-63 (2009)


Article DOI: 10.1021/jm9006559
BindingDB Entry DOI: 10.7270/Q2JH3JJP
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM31545
PNG
(Milciclib | pyrazolo[4,3-h]quinazoline-3-carboxami...)
Show SMILES CNC(=O)c1nn(C)c-2c1C(C)(C)Cc1cnc(Nc3ccc(cc3)N3CCN(C)CC3)nc-21
Show InChI InChI=1S/C25H32N8O/c1-25(2)14-16-15-27-24(29-20(16)22-19(25)21(23(34)26-3)30-32(22)5)28-17-6-8-18(9-7-17)33-12-10-31(4)11-13-33/h6-9,15H,10-14H2,1-5H3,(H,26,34)(H,27,28,29)
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n/an/a 160n/an/an/an/a7.423



Nerviano Medical Sciences Srl



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates, followed by quantitation of the phosphorylat...


J Med Chem 52: 5152-63 (2009)


Article DOI: 10.1021/jm9006559
BindingDB Entry DOI: 10.7270/Q2JH3JJP
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM31545
PNG
(Milciclib | pyrazolo[4,3-h]quinazoline-3-carboxami...)
Show SMILES CNC(=O)c1nn(C)c-2c1C(C)(C)Cc1cnc(Nc3ccc(cc3)N3CCN(C)CC3)nc-21
Show InChI InChI=1S/C25H32N8O/c1-25(2)14-16-15-27-24(29-20(16)22-19(25)21(23(34)26-3)30-32(22)5)28-17-6-8-18(9-7-17)33-12-10-31(4)11-13-33/h6-9,15H,10-14H2,1-5H3,(H,26,34)(H,27,28,29)
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n/an/a 53n/an/an/an/a7.523



Nerviano Medical Sciences Srl



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates, followed by quantitation of the phosphorylat...


J Med Chem 52: 5152-63 (2009)


Article DOI: 10.1021/jm9006559
BindingDB Entry DOI: 10.7270/Q2JH3JJP
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM31533
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 16)
Show SMILES CNC(=O)c1nn(C)c-2c1CCc1cnc(Nc3ccccc3)nc-21
Show InChI InChI=1S/C18H18N6O/c1-19-17(25)15-13-9-8-11-10-20-18(21-12-6-4-3-5-7-12)22-14(11)16(13)24(2)23-15/h3-7,10H,8-9H2,1-2H3,(H,19,25)(H,20,21,22)
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n/an/a 312n/an/an/an/an/a25



Nerviano Medical Sciences Srl



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates, followed by quantitation of the phosphorylat...


J Med Chem 52: 5152-63 (2009)


Article DOI: 10.1021/jm9006559
BindingDB Entry DOI: 10.7270/Q2JH3JJP
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM31539
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 22)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3CCc4c(nn(C)c4-c3n2)C(N)=O)cc1
Show InChI InChI=1S/C22H26N8O/c1-28-9-11-30(12-10-28)16-6-4-15(5-7-16)25-22-24-13-14-3-8-17-19(21(23)31)27-29(2)20(17)18(14)26-22/h4-7,13H,3,8-12H2,1-2H3,(H2,23,31)(H,24,25,26)
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n/an/a 53n/an/an/an/an/a25



Nerviano Medical Sciences Srl



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates, followed by quantitation of the phosphorylat...


J Med Chem 52: 5152-63 (2009)


Article DOI: 10.1021/jm9006559
BindingDB Entry DOI: 10.7270/Q2JH3JJP
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM31540
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 23)
Show SMILES CNC(=O)c1nn(C)c-2c1CCc1cnc(Nc3ccc(cc3)N3CCN(C)CC3)nc-21
Show InChI InChI=1S/C23H28N8O/c1-24-22(32)20-18-9-4-15-14-25-23(27-19(15)21(18)30(3)28-20)26-16-5-7-17(8-6-16)31-12-10-29(2)11-13-31/h5-8,14H,4,9-13H2,1-3H3,(H,24,32)(H,25,26,27)
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n/an/a 175n/an/an/an/an/a25



Nerviano Medical Sciences Srl



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates, followed by quantitation of the phosphorylat...


J Med Chem 52: 5152-63 (2009)


Article DOI: 10.1021/jm9006559
BindingDB Entry DOI: 10.7270/Q2JH3JJP
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM31541
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 24)
Show SMILES CN1CCN(CC1)c1cccc(Nc2ncc3CCc4c(nn(C)c4-c3n2)C(N)=O)c1
Show InChI InChI=1S/C22H26N8O/c1-28-8-10-30(11-9-28)16-5-3-4-15(12-16)25-22-24-13-14-6-7-17-19(21(23)31)27-29(2)20(17)18(14)26-22/h3-5,12-13H,6-11H2,1-2H3,(H2,23,31)(H,24,25,26)
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n/an/a 30n/an/an/an/an/a25



Nerviano Medical Sciences Srl



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates, followed by quantitation of the phosphorylat...


J Med Chem 52: 5152-63 (2009)


Article DOI: 10.1021/jm9006559
BindingDB Entry DOI: 10.7270/Q2JH3JJP
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM31543
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 26)
Show SMILES Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3)ncc1CC2(C)C
Show InChI InChI=1S/C19H20N6O/c1-19(2)9-11-10-21-18(22-12-7-5-4-6-8-12)23-14(11)16-13(19)15(17(20)26)24-25(16)3/h4-8,10H,9H2,1-3H3,(H2,20,26)(H,21,22,23)
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n/an/a>1.00E+4n/an/an/an/an/a25



Nerviano Medical Sciences Srl



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates, followed by quantitation of the phosphorylat...


J Med Chem 52: 5152-63 (2009)


Article DOI: 10.1021/jm9006559
BindingDB Entry DOI: 10.7270/Q2JH3JJP
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM31544
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 27)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3CC(C)(C)c4c(nn(C)c4-c3n2)C(N)=O)cc1
Show InChI InChI=1S/C24H30N8O/c1-24(2)13-15-14-26-23(28-19(15)21-18(24)20(22(25)33)29-31(21)4)27-16-5-7-17(8-6-16)32-11-9-30(3)10-12-32/h5-8,14H,9-13H2,1-4H3,(H2,25,33)(H,26,27,28)
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n/an/a 582n/an/an/an/an/a25



Nerviano Medical Sciences Srl



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates, followed by quantitation of the phosphorylat...


J Med Chem 52: 5152-63 (2009)


Article DOI: 10.1021/jm9006559
BindingDB Entry DOI: 10.7270/Q2JH3JJP
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM31545
PNG
(Milciclib | pyrazolo[4,3-h]quinazoline-3-carboxami...)
Show SMILES CNC(=O)c1nn(C)c-2c1C(C)(C)Cc1cnc(Nc3ccc(cc3)N3CCN(C)CC3)nc-21
Show InChI InChI=1S/C25H32N8O/c1-25(2)14-16-15-27-24(29-20(16)22-19(25)21(23(34)26-3)30-32(22)5)28-17-6-8-18(9-7-17)33-12-10-31(4)11-13-33/h6-9,15H,10-14H2,1-5H3,(H,26,34)(H,27,28,29)
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n/an/a 1.05E+3n/an/an/an/an/a25



Nerviano Medical Sciences Srl



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates, followed by quantitation of the phosphorylat...


J Med Chem 52: 5152-63 (2009)


Article DOI: 10.1021/jm9006559
BindingDB Entry DOI: 10.7270/Q2JH3JJP
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM31546
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 29)
Show SMILES CNC(=O)c1nn(C)c-2c1C(C)(C)Cc1cnc(Nc3cccc(c3)N3CCN(C)CC3)nc-21
Show InChI InChI=1S/C25H32N8O/c1-25(2)14-16-15-27-24(29-20(16)22-19(25)21(23(34)26-3)30-32(22)5)28-17-7-6-8-18(13-17)33-11-9-31(4)10-12-33/h6-8,13,15H,9-12,14H2,1-5H3,(H,26,34)(H,27,28,29)
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n/an/a 1.00E+3n/an/an/an/an/a25



Nerviano Medical Sciences Srl



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates, followed by quantitation of the phosphorylat...


J Med Chem 52: 5152-63 (2009)


Article DOI: 10.1021/jm9006559
BindingDB Entry DOI: 10.7270/Q2JH3JJP
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM31547
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 30)
Show SMILES CNC(=O)c1nn(C)c-2c1C(C)(C)Cc1cnc(Nc3ccc(cc3)N3CCOCC3)nc-21
Show InChI InChI=1S/C24H29N7O2/c1-24(2)13-15-14-26-23(27-16-5-7-17(8-6-16)31-9-11-33-12-10-31)28-19(15)21-18(24)20(22(32)25-3)29-30(21)4/h5-8,14H,9-13H2,1-4H3,(H,25,32)(H,26,27,28)
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n/an/a 649n/an/an/an/an/a25



Nerviano Medical Sciences Srl



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates, followed by quantitation of the phosphorylat...


J Med Chem 52: 5152-63 (2009)


Article DOI: 10.1021/jm9006559
BindingDB Entry DOI: 10.7270/Q2JH3JJP
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM31551
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 34)
Show SMILES CNC(=O)c1nn(C)c-2c1C(C)(C)Cc1cnc(Nc3ccc(CN4CCN(C)CC4)cc3)nc-21
Show InChI InChI=1S/C26H34N8O/c1-26(2)14-18-15-28-25(30-21(18)23-20(26)22(24(35)27-3)31-33(23)5)29-19-8-6-17(7-9-19)16-34-12-10-32(4)11-13-34/h6-9,15H,10-14,16H2,1-5H3,(H,27,35)(H,28,29,30)
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n/an/a 1.62E+3n/an/an/an/an/a25



Nerviano Medical Sciences Srl



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates, followed by quantitation of the phosphorylat...


J Med Chem 52: 5152-63 (2009)


Article DOI: 10.1021/jm9006559
BindingDB Entry DOI: 10.7270/Q2JH3JJP
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM31552
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 35)
Show SMILES CNC(=O)c1nn(C)c-2c1C(C)(C)Cc1cnc(Nc3cccc(CN4CCN(C)CC4)c3)nc-21
Show InChI InChI=1S/C26H34N8O/c1-26(2)14-18-15-28-25(30-21(18)23-20(26)22(24(35)27-3)31-33(23)5)29-19-8-6-7-17(13-19)16-34-11-9-32(4)10-12-34/h6-8,13,15H,9-12,14,16H2,1-5H3,(H,27,35)(H,28,29,30)
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n/an/a 1.18E+3n/an/an/an/an/a25



Nerviano Medical Sciences Srl



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates, followed by quantitation of the phosphorylat...


J Med Chem 52: 5152-63 (2009)


Article DOI: 10.1021/jm9006559
BindingDB Entry DOI: 10.7270/Q2JH3JJP
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM31555
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 38)
Show SMILES CNC(=O)c1nn(C)c-2c1C(C)(C)Cc1cnc(Nc3ccc(cc3)N(C)C)nc-21
Show InChI InChI=1S/C22H27N7O/c1-22(2)11-13-12-24-21(25-14-7-9-15(10-8-14)28(4)5)26-17(13)19-16(22)18(20(30)23-3)27-29(19)6/h7-10,12H,11H2,1-6H3,(H,23,30)(H,24,25,26)
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n/an/a 855n/an/an/an/an/a25



Nerviano Medical Sciences Srl



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates, followed by quantitation of the phosphorylat...


J Med Chem 52: 5152-63 (2009)


Article DOI: 10.1021/jm9006559
BindingDB Entry DOI: 10.7270/Q2JH3JJP
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM31556
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 39)
Show SMILES CNC(=O)c1nn(C)c-2c1C(C)(C)Cc1cnc(Nc3cccc(c3)N(C)C)nc-21
Show InChI InChI=1S/C22H27N7O/c1-22(2)11-13-12-24-21(25-14-8-7-9-15(10-14)28(4)5)26-17(13)19-16(22)18(20(30)23-3)27-29(19)6/h7-10,12H,11H2,1-6H3,(H,23,30)(H,24,25,26)
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n/an/a 1.44E+3n/an/an/an/an/a25



Nerviano Medical Sciences Srl



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates, followed by quantitation of the phosphorylat...


J Med Chem 52: 5152-63 (2009)


Article DOI: 10.1021/jm9006559
BindingDB Entry DOI: 10.7270/Q2JH3JJP
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM31557
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 40)
Show SMILES CNC(=O)c1nn(C)c-2c1C(C)(C)Cc1cnc(Nc3ccc(CN(C)C)cc3)nc-21
Show InChI InChI=1S/C23H29N7O/c1-23(2)11-15-12-25-22(26-16-9-7-14(8-10-16)13-29(4)5)27-18(15)20-17(23)19(21(31)24-3)28-30(20)6/h7-10,12H,11,13H2,1-6H3,(H,24,31)(H,25,26,27)
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n/an/a>5.00E+3n/an/an/an/an/a25



Nerviano Medical Sciences Srl



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates, followed by quantitation of the phosphorylat...


J Med Chem 52: 5152-63 (2009)


Article DOI: 10.1021/jm9006559
BindingDB Entry DOI: 10.7270/Q2JH3JJP
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM31558
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 41)
Show SMILES CNC(=O)c1nn(C)c-2c1C(C)(C)Cc1cnc(Nc3cccc(CN(C)C)c3)nc-21
Show InChI InChI=1S/C23H29N7O/c1-23(2)11-15-12-25-22(26-16-9-7-8-14(10-16)13-29(4)5)27-18(15)20-17(23)19(21(31)24-3)28-30(20)6/h7-10,12H,11,13H2,1-6H3,(H,24,31)(H,25,26,27)
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n/an/a 2.94E+3n/an/an/an/an/a25



Nerviano Medical Sciences Srl



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates, followed by quantitation of the phosphorylat...


J Med Chem 52: 5152-63 (2009)


Article DOI: 10.1021/jm9006559
BindingDB Entry DOI: 10.7270/Q2JH3JJP
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM31545
PNG
(Milciclib | pyrazolo[4,3-h]quinazoline-3-carboxami...)
Show SMILES CNC(=O)c1nn(C)c-2c1C(C)(C)Cc1cnc(Nc3ccc(cc3)N3CCN(C)CC3)nc-21
Show InChI InChI=1S/C25H32N8O/c1-25(2)14-16-15-27-24(29-20(16)22-19(25)21(23(34)26-3)30-32(22)5)28-17-6-8-18(9-7-17)33-12-10-31(4)11-13-33/h6-9,15H,10-14H2,1-5H3,(H,26,34)(H,27,28,29)
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n/an/a 363n/an/an/an/an/a25



Nerviano Medical Sciences Srl



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates, followed by quantitation of the phosphorylat...


J Med Chem 52: 5152-63 (2009)


Article DOI: 10.1021/jm9006559
BindingDB Entry DOI: 10.7270/Q2JH3JJP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM31545
PNG
(Milciclib | pyrazolo[4,3-h]quinazoline-3-carboxami...)
Show SMILES CNC(=O)c1nn(C)c-2c1C(C)(C)Cc1cnc(Nc3ccc(cc3)N3CCN(C)CC3)nc-21
Show InChI InChI=1S/C25H32N8O/c1-25(2)14-16-15-27-24(29-20(16)22-19(25)21(23(34)26-3)30-32(22)5)28-17-6-8-18(9-7-17)33-12-10-31(4)11-13-33/h6-9,15H,10-14H2,1-5H3,(H,26,34)(H,27,28,29)
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n/an/a 398n/an/an/an/an/a25



Nerviano Medical Sciences Srl



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates, followed by quantitation of the phosphorylat...


J Med Chem 52: 5152-63 (2009)


Article DOI: 10.1021/jm9006559
BindingDB Entry DOI: 10.7270/Q2JH3JJP
More data for this
Ligand-Target Pair
Ephrin type-A receptor 2 (EPHA2)


(Homo sapiens (Human))
BDBM31545
PNG
(Milciclib | pyrazolo[4,3-h]quinazoline-3-carboxami...)
Show SMILES CNC(=O)c1nn(C)c-2c1C(C)(C)Cc1cnc(Nc3ccc(cc3)N3CCN(C)CC3)nc-21
Show InChI InChI=1S/C25H32N8O/c1-25(2)14-16-15-27-24(29-20(16)22-19(25)21(23(34)26-3)30-32(22)5)28-17-6-8-18(9-7-17)33-12-10-31(4)11-13-33/h6-9,15H,10-14H2,1-5H3,(H,26,34)(H,27,28,29)
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n/an/an/a 672n/an/an/an/an/a



Technical University of Munich



Assay Description
Kinobeads competition assays were performed in 96-well format as previously described using mixed protein lysates of four cancer cell lines (K-562, M...


ACS Chem Biol 11: 3400-3411 (2016)


Article DOI: 10.1021/acschembio.6b00709
BindingDB Entry DOI: 10.7270/Q2TD9W5M
More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (Human))
BDBM31533
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 16)
Show SMILES CNC(=O)c1nn(C)c-2c1CCc1cnc(Nc3ccccc3)nc-21
Show InChI InChI=1S/C18H18N6O/c1-19-17(25)15-13-9-8-11-10-20-18(21-12-6-4-3-5-7-12)22-14(11)16(13)24(2)23-15/h3-7,10H,8-9H2,1-2H3,(H,19,25)(H,20,21,22)
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n/an/a 19n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting


J Med Chem 53: 3532-51 (2010)


Article DOI: 10.1021/jm901713n
BindingDB Entry DOI: 10.7270/Q2RF5V5D
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM31533
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 16)
Show SMILES CNC(=O)c1nn(C)c-2c1CCc1cnc(Nc3ccccc3)nc-21
Show InChI InChI=1S/C18H18N6O/c1-19-17(25)15-13-9-8-11-10-20-18(21-12-6-4-3-5-7-12)22-14(11)16(13)24(2)23-15/h3-7,10H,8-9H2,1-2H3,(H,19,25)(H,20,21,22)
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n/an/a 4.22E+3n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting


J Med Chem 53: 3532-51 (2010)


Article DOI: 10.1021/jm901713n
BindingDB Entry DOI: 10.7270/Q2RF5V5D
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM31533
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 16)
Show SMILES CNC(=O)c1nn(C)c-2c1CCc1cnc(Nc3ccccc3)nc-21
Show InChI InChI=1S/C18H18N6O/c1-19-17(25)15-13-9-8-11-10-20-18(21-12-6-4-3-5-7-12)22-14(11)16(13)24(2)23-15/h3-7,10H,8-9H2,1-2H3,(H,19,25)(H,20,21,22)
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n/an/a 312n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of Aurora A assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting


J Med Chem 53: 3532-51 (2010)


Article DOI: 10.1021/jm901713n
BindingDB Entry DOI: 10.7270/Q2RF5V5D
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM31533
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 16)
Show SMILES CNC(=O)c1nn(C)c-2c1CCc1cnc(Nc3ccccc3)nc-21
Show InChI InChI=1S/C18H18N6O/c1-19-17(25)15-13-9-8-11-10-20-18(21-12-6-4-3-5-7-12)22-14(11)16(13)24(2)23-15/h3-7,10H,8-9H2,1-2H3,(H,19,25)(H,20,21,22)
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n/an/a 2.17E+3n/an/an/an/an/an/a



Nerviano Medical Sciences srl

Curated by ChEMBL


Assay Description
Inhibition of MPS1 assessed as [33P]-gamma-ATP incorporation into substrate P38-betatide by gamma counting


Bioorg Med Chem Lett 21: 4507-11 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.122
BindingDB Entry DOI: 10.7270/Q2R211RS
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM31533
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 16)
Show SMILES CNC(=O)c1nn(C)c-2c1CCc1cnc(Nc3ccccc3)nc-21
Show InChI InChI=1S/C18H18N6O/c1-19-17(25)15-13-9-8-11-10-20-18(21-12-6-4-3-5-7-12)22-14(11)16(13)24(2)23-15/h3-7,10H,8-9H2,1-2H3,(H,19,25)(H,20,21,22)
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n/an/a 312n/an/an/an/an/an/a



Nerviano Medical Sciences srl

Curated by ChEMBL


Assay Description
Inhibition of Aur-A assessed as [33P]-gamma-ATP incorporation into substrate by gamma counting


Bioorg Med Chem Lett 21: 4507-11 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.122
BindingDB Entry DOI: 10.7270/Q2R211RS
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM31533
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 16)
Show SMILES CNC(=O)c1nn(C)c-2c1CCc1cnc(Nc3ccccc3)nc-21
Show InChI InChI=1S/C18H18N6O/c1-19-17(25)15-13-9-8-11-10-20-18(21-12-6-4-3-5-7-12)22-14(11)16(13)24(2)23-15/h3-7,10H,8-9H2,1-2H3,(H,19,25)(H,20,21,22)
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n/an/a 19n/an/an/an/an/an/a



Nerviano Medical Sciences srl

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A assessed as [33P]-gamma-ATP incorporation into substrate by gamma counting


Bioorg Med Chem Lett 21: 4507-11 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.122
BindingDB Entry DOI: 10.7270/Q2R211RS
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM31539
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 22)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3CCc4c(nn(C)c4-c3n2)C(N)=O)cc1
Show InChI InChI=1S/C22H26N8O/c1-28-9-11-30(12-10-28)16-6-4-15(5-7-16)25-22-24-13-14-3-8-17-19(21(23)31)27-29(2)20(17)18(14)26-22/h4-7,13H,3,8-12H2,1-2H3,(H2,23,31)(H,24,25,26)
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n/an/a 2n/an/an/an/a7.423



Nerviano Medical Sciences Srl



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates, followed by quantitation of the phosphorylat...


J Med Chem 52: 5152-63 (2009)


Article DOI: 10.1021/jm9006559
BindingDB Entry DOI: 10.7270/Q2JH3JJP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)