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PDB code 3DDQ

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 14 hits Enzyme Inhibition Constant Data   
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
Cyclin-dependent kinase 2

  (298/298 = 100%)
(Homo sapiens (human))
BDBM7533
PNG
((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
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Article
PubMed
250n/an/an/an/an/an/an/an/a



University of Dundee

Curated by PDSP Ki Database




Biochem J 371: 199-204 (2003)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CDK2/Cyclin A/Cyclin A1

  (253/262 = 97%)
(Homo sapiens (human)-Homo sapiens (Human))
BDBM7533
PNG
((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
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250n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A (174 to 432 amino acid residues) (unknown origin) by differential scanning fluorimetry assay


J Med Chem 56: 660-70 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 2

  (298/298 = 100%)
(Homo sapiens (human))
BDBM7533
PNG
((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
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n/an/a 0.600n/an/an/an/an/an/a



Ewha Womans University

Curated by ChEMBL


Assay Description
Inhibition of Cyclin-dependent kinase 2 (CDK2/cyclin A)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CDK2/Cyclin A/Cyclin A1

  (253/262 = 97%)
(Homo sapiens (human)-Homo sapiens (Human))
BDBM7533
PNG
((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
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n/an/a 4.60n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cdk2/cyclinA


Bioorg Med Chem Lett 19: 6613-7 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 2

  (298/298 = 100%)
(Homo sapiens (human))
BDBM7533
PNG
((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
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n/an/a 100n/an/an/an/an/an/a



Institute for Biochemistry

Curated by ChEMBL


Assay Description
Binding affinity to CDK2


J Med Chem 51: 5035-42 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CDK2/Cyclin A/Cyclin A1

  (253/262 = 97%)
(Homo sapiens (human)-Homo sapiens (Human))
BDBM7533
PNG
((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
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n/an/a 100n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A (unknown origin)


J Med Chem 56: 640-59 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CDK2/Cyclin A/Cyclin A1

  (253/262 = 97%)
(Homo sapiens (human)-Homo sapiens (Human))
BDBM7533
PNG
((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
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n/an/a 700n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A


Bioorg Med Chem 19: 359-73 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 2

  (298/298 = 100%)
(Homo sapiens (human))
BDBM7533
PNG
((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
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n/an/a 700n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK2


AAPS J 8: 204-21 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CDK2/Cyclin A/Cyclin A1

  (253/262 = 97%)
(Homo sapiens (human)-Homo sapiens (Human))
BDBM7533
PNG
((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
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n/an/a 700n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of Cyclin A-cyclin-dependent kinase 2


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 2

  (298/298 = 100%)
(Homo sapiens (human))
BDBM7533
PNG
((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
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n/an/a 700n/an/an/an/an/an/a



Université Blaise Pascal

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A (unknown origin)


Eur J Med Chem 43: 2316-22 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CDK2/Cyclin A/Cyclin A1

  (253/262 = 97%)
(Homo sapiens (human)-Homo sapiens (Human))
BDBM7533
PNG
((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
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n/an/a 4.60E+3n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of recombinant CDK2/cyclin A


Bioorg Med Chem Lett 19: 6608-12 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 2

  (298/298 = 100%)
(Homo sapiens (human))
BDBM7533
PNG
((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
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n/an/an/a 3.40E+3n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for full-length CDK2


Nat Biotechnol 26: 127-32 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 2

  (298/298 = 100%)
(Homo sapiens (human))
BDBM7533
PNG
((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
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PCBioAssay
n/an/an/a 3.40E+6n/an/an/an/an/a



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 2

  (298/298 = 100%)
(Homo sapiens (human))
BDBM7533
PNG
((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
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n/an/an/a 2.90E+3n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Average Binding Constant for CDK2; NA=Not Active at 10 uM


Nat Biotechnol 23: 329-36 (2005)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output