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Compile Data Set for Download or QSAR

Found 57 hits of ki data for complexid = 97   
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))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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PubMed
2.90 -11.5n/an/an/an/an/a7.422



GlaxoSmithKline



Assay Description
In vitro CDK enzymatic assay using purified CDK mixed with cyclin A, was incubated with substrate, and test compounds in the presence of 1.4 uM ATP/ ...


J Biol Chem 277: 46609-15 (2002)


Article DOI: 10.1074/jbc.M201233200
BindingDB Entry DOI: 10.7270/Q2D798PF
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM50443455
PNG
(CHEMBL3087448)
Show SMILES Cc1nc(N)sc1-c1nc(Nc2cccc(c2)S(N)(=O)=O)ncc1F
Show InChI InChI=1S/C14H13FN6O2S2/c1-7-12(24-13(16)19-7)11-10(15)6-18-14(21-11)20-8-3-2-4-9(5-8)25(17,22)23/h2-6H,1H3,(H2,16,19)(H2,17,22,23)(H,18,20,21)
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3n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


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


Eur J Med Chem 70: 447-55 (2013)


Article DOI: 10.1016/j.ejmech.2013.08.052
BindingDB Entry DOI: 10.7270/Q24J0GKS
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM8337
PNG
(N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyrida...)
Show SMILES Fc1cccc(c1F)-c1cc2c(NC(=O)C3CCCC3)n[nH]c2nn1
Show InChI InChI=1S/C17H15F2N5O/c18-12-7-3-6-10(14(12)19)13-8-11-15(22-24-16(11)23-21-13)20-17(25)9-4-1-2-5-9/h3,6-9H,1-2,4-5H2,(H2,20,22,23,24,25)
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5 -11.2n/an/an/an/an/a7.521



GlaxoSmithKline



Assay Description
In vitro kinase assay using purified CDK2/Cyclin A was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP...


Bioorg Med Chem Lett 13: 1581-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00135-5
BindingDB Entry DOI: 10.7270/Q2BK19JV
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM8336
PNG
(N-[5-(pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridazin-3-...)
Show SMILES O=C(Nc1n[nH]c2nnc(cc12)-c1cccnc1)C1CC1
Show InChI InChI=1S/C14H12N6O/c21-14(8-3-4-8)16-12-10-6-11(9-2-1-5-15-7-9)17-19-13(10)20-18-12/h1-2,5-8H,3-4H2,(H2,16,18,19,20,21)
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5 -11.2n/an/an/an/an/a7.521



GlaxoSmithKline



Assay Description
In vitro kinase assay using purified CDK2/Cyclin A was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP...


Bioorg Med Chem Lett 13: 1581-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00135-5
BindingDB Entry DOI: 10.7270/Q2BK19JV
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM17140
PNG
((15R,18R)-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1...)
Show SMILES O=C1NC(=O)c2c1c1c3ccccc3n3[C@H]4CC[C@@H](O4)n4c5ccccc5c2c4c13
Show InChI InChI=1S/C24H15N3O3/c28-23-19-17-11-5-1-3-7-13(11)26-15-9-10-16(30-15)27-14-8-4-2-6-12(14)18(22(27)21(17)26)20(19)24(29)25-23/h1-8,15-16H,9-10H2,(H,25,28,29)
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5.60 -11.1n/an/an/an/an/a7.422



GlaxoSmithKline



Assay Description
In vitro CDK enzymatic assay using purified CDK mixed with cyclin A, was incubated with substrate, and test compounds in the presence of 1.4 uM ATP/ ...


J Biol Chem 277: 46609-15 (2002)


Article DOI: 10.1074/jbc.M201233200
BindingDB Entry DOI: 10.7270/Q2D798PF
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM50443449
PNG
(CHEMBL3087442)
Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cccc(c2)S(=O)(=O)NCCOC)ncc1F
Show InChI InChI=1S/C18H21FN6O3S2/c1-11-16(29-18(20-2)23-11)15-14(19)10-21-17(25-15)24-12-5-4-6-13(9-12)30(26,27)22-7-8-28-3/h4-6,9-10,22H,7-8H2,1-3H3,(H,20,23)(H,21,24,25)
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6n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


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


Eur J Med Chem 70: 447-55 (2013)


Article DOI: 10.1016/j.ejmech.2013.08.052
BindingDB Entry DOI: 10.7270/Q24J0GKS
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM35641
PNG
(erk000040 | pyrimidylpyrrole, 2)
Show SMILES Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1
Show InChI InChI=1S/C24H23N5O2/c1-16-13-26-24(27-19-10-6-3-7-11-19)29-22(16)18-12-20(25-14-18)23(31)28-21(15-30)17-8-4-2-5-9-17/h2-14,21,25,30H,15H2,1H3,(H,28,31)(H,26,27,29)/t21-/m1/s1
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16n/an/an/an/an/an/an/an/a



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM50443450
PNG
(CHEMBL3087443)
Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cccc(c2)S(=O)(=O)NCCOC)ncc1C#N
Show InChI InChI=1S/C19H21N7O3S2/c1-12-17(30-19(21-2)24-12)16-13(10-20)11-22-18(26-16)25-14-5-4-6-15(9-14)31(27,28)23-7-8-29-3/h4-6,9,11,23H,7-8H2,1-3H3,(H,21,24)(H,22,25,26)
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22n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


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


Eur J Med Chem 70: 447-55 (2013)


Article DOI: 10.1016/j.ejmech.2013.08.052
BindingDB Entry DOI: 10.7270/Q24J0GKS
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM17054
PNG
((2S,3R,4R,6R,18R)-18-hydroxy-3-methoxy-2-methyl-4-...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4[C@@H](O)NC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27-,28+/m1/s1
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30 -10.2n/an/an/an/an/a7.422



GlaxoSmithKline



Assay Description
In vitro CDK enzymatic assay using purified CDK mixed with cyclin A, was incubated with substrate, and test compounds in the presence of 1.4 uM ATP/ ...


J Biol Chem 277: 46609-15 (2002)


Article DOI: 10.1074/jbc.M201233200
BindingDB Entry DOI: 10.7270/Q2D798PF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM50443457
PNG
(CHEMBL3087433)
Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2ccc(cc2)C(=O)NC2CCN(C)CC2)ncc1C#N
Show InChI InChI=1S/C23H26N8OS/c1-14-20(33-23(25-2)27-14)19-16(12-24)13-26-22(30-19)29-17-6-4-15(5-7-17)21(32)28-18-8-10-31(3)11-9-18/h4-7,13,18H,8-11H2,1-3H3,(H,25,27)(H,28,32)(H,26,29,30)
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32n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


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


Eur J Med Chem 70: 447-55 (2013)


Article DOI: 10.1016/j.ejmech.2013.08.052
BindingDB Entry DOI: 10.7270/Q24J0GKS
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM35654
PNG
(erk000526 | pyrimidylpyrrole, 11b)
Show SMILES Cc1cccc(Nc2ncc(C)c(n2)-c2c[nH]c(c2)C(=O)N[C@H](CO)c2cccc(Cl)c2)c1C
Show InChI InChI=1S/C26H26ClN5O2/c1-15-6-4-9-21(17(15)3)31-26-29-12-16(2)24(32-26)19-11-22(28-13-19)25(34)30-23(14-33)18-7-5-8-20(27)10-18/h4-13,23,28,33H,14H2,1-3H3,(H,30,34)(H,29,31,32)/t23-/m1/s1
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41n/an/an/an/an/an/an/an/a



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM50443453
PNG
(CHEMBL3087447)
Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cccc(c2)N2CCN(C)CC2)ncc1F
Show InChI InChI=1S/C20H24FN7S/c1-13-18(29-20(22-2)24-13)17-16(21)12-23-19(26-17)25-14-5-4-6-15(11-14)28-9-7-27(3)8-10-28/h4-6,11-12H,7-10H2,1-3H3,(H,22,24)(H,23,25,26)
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41n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


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


Eur J Med Chem 70: 447-55 (2013)


Article DOI: 10.1016/j.ejmech.2013.08.052
BindingDB Entry DOI: 10.7270/Q24J0GKS
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM50443451
PNG
(CHEMBL3087444)
Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cccc(c2)S(C)(=O)=O)ncc1C#N
Show InChI InChI=1S/C17H16N6O2S2/c1-10-15(26-17(19-2)21-10)14-11(8-18)9-20-16(23-14)22-12-5-4-6-13(7-12)27(3,24)25/h4-7,9H,1-3H3,(H,19,21)(H,20,22,23)
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43n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


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


Eur J Med Chem 70: 447-55 (2013)


Article DOI: 10.1016/j.ejmech.2013.08.052
BindingDB Entry DOI: 10.7270/Q24J0GKS
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM50113281
PNG
(AT-7519)
Show SMILES Clc1cccc(Cl)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCNCC1
Show InChI InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)
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44n/an/an/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human full length C-terminal His6-tagged CDK2/N-terminal GST-tagged cyclin A expressed in baculovirus infected Sf21 insect cells using ...


J Med Chem 59: 8667-8684 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00150
BindingDB Entry DOI: 10.7270/Q2G73GP8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM50443448
PNG
(CHEMBL3087441)
Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cccc(c2)S(=O)(=O)N2CCOCC2)ncc1C#N
Show InChI InChI=1S/C20H21N7O3S2/c1-13-18(31-20(22-2)24-13)17-14(11-21)12-23-19(26-17)25-15-4-3-5-16(10-15)32(28,29)27-6-8-30-9-7-27/h3-5,10,12H,6-9H2,1-2H3,(H,22,24)(H,23,25,26)
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55n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


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


Eur J Med Chem 70: 447-55 (2013)


Article DOI: 10.1016/j.ejmech.2013.08.052
BindingDB Entry DOI: 10.7270/Q24J0GKS
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM35645
PNG
(pyrimidylpyrrole, 9d)
Show SMILES Cc1cnc(Nc2ccccc2F)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1
Show InChI InChI=1S/C24H22FN5O2/c1-15-12-27-24(29-19-10-6-5-9-18(19)25)30-22(15)17-11-20(26-13-17)23(32)28-21(14-31)16-7-3-2-4-8-16/h2-13,21,26,31H,14H2,1H3,(H,28,32)(H,27,29,30)/t21-/m1/s1
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57n/an/an/an/an/an/an/an/a



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM50443452
PNG
(CHEMBL3087445)
Show SMILES CN1CCN(CC1)c1cccc(Nc2ncc(F)c(n2)-c2sc(N)nc2C)c1
Show InChI InChI=1S/C19H22FN7S/c1-12-17(28-18(21)23-12)16-15(20)11-22-19(25-16)24-13-4-3-5-14(10-13)27-8-6-26(2)7-9-27/h3-5,10-11H,6-9H2,1-2H3,(H2,21,23)(H,22,24,25)
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68n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


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


Eur J Med Chem 70: 447-55 (2013)


Article DOI: 10.1016/j.ejmech.2013.08.052
BindingDB Entry DOI: 10.7270/Q24J0GKS
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM35651
PNG
(pyrimidylpyrrole, 10d)
Show SMILES Cc1cccc(c1)[C@@H](CO)NC(=O)c1cc(c[nH]1)-c1nc(Nc2ccccc2)ncc1C
Show InChI InChI=1S/C25H25N5O2/c1-16-7-6-8-18(11-16)22(15-31)29-24(32)21-12-19(14-26-21)23-17(2)13-27-25(30-23)28-20-9-4-3-5-10-20/h3-14,22,26,31H,15H2,1-2H3,(H,29,32)(H,27,28,30)/t22-/m1/s1
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69n/an/an/an/an/an/an/an/a



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM35656
PNG
(erk000650 | pyrimidylpyrrole, 11d)
Show SMILES Cc1cc(Cl)ccc1Nc1ncc(C)c(n1)-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1
Show InChI InChI=1S/C25H23Cl2N5O2/c1-14-8-19(27)6-7-20(14)31-25-29-11-15(2)23(32-25)17-10-21(28-12-17)24(34)30-22(13-33)16-4-3-5-18(26)9-16/h3-12,22,28,33H,13H2,1-2H3,(H,30,34)(H,29,31,32)/t22-/m1/s1
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76n/an/an/an/an/an/an/an/a



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM50443454
PNG
(CHEMBL3087446)
Show SMILES CC(=O)N1CCN(CC1)c1cccc(Nc2ncc(F)c(n2)-c2sc(N)nc2C)c1
Show InChI InChI=1S/C20H22FN7OS/c1-12-18(30-19(22)24-12)17-16(21)11-23-20(26-17)25-14-4-3-5-15(10-14)28-8-6-27(7-9-28)13(2)29/h3-5,10-11H,6-9H2,1-2H3,(H2,22,24)(H,23,25,26)
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77n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


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


Eur J Med Chem 70: 447-55 (2013)


Article DOI: 10.1016/j.ejmech.2013.08.052
BindingDB Entry DOI: 10.7270/Q24J0GKS
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM35647
PNG
(erk000636 | pyrimidylpyrrole, 9f)
Show SMILES Cc1cnc(Nc2ccccc2O)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1
Show InChI InChI=1S/C24H23N5O3/c1-15-12-26-24(28-18-9-5-6-10-21(18)31)29-22(15)17-11-19(25-13-17)23(32)27-20(14-30)16-7-3-2-4-8-16/h2-13,20,25,30-31H,14H2,1H3,(H,27,32)(H,26,28,29)/t20-/m1/s1
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<100n/an/an/an/an/an/an/an/a



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM241213
PNG
(US9409907, 55)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NC3CCCCC3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C24H27N7O/c1-31-15-18(14-27-31)16-8-9-20(21(12-16)32-2)29-24-26-13-17-10-11-25-23(22(17)30-24)28-19-6-4-3-5-7-19/h8-15,19H,3-7H2,1-2H3,(H,25,28)(H,26,29,30)
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100n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins


J Med Chem 59: 3671-88 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01811
BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM50443447
PNG
(CHEMBL3087440)
Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2ccc(C)c(c2)S(=O)(=O)N2CCOCC2)ncc1F
Show InChI InChI=1S/C20H23FN6O3S2/c1-12-4-5-14(10-16(12)32(28,29)27-6-8-30-9-7-27)25-19-23-11-15(21)17(26-19)18-13(2)24-20(22-3)31-18/h4-5,10-11H,6-9H2,1-3H3,(H,22,24)(H,23,25,26)
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130n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


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


Eur J Med Chem 70: 447-55 (2013)


Article DOI: 10.1016/j.ejmech.2013.08.052
BindingDB Entry DOI: 10.7270/Q24J0GKS
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM50443444
PNG
(CHEMBL3087437)
Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cccc(c2)C(=O)N2CCN(CC2)C(C)=O)ncc1C#N
Show InChI InChI=1S/C23H24N8O2S/c1-14-20(34-23(25-3)27-14)19-17(12-24)13-26-22(29-19)28-18-6-4-5-16(11-18)21(33)31-9-7-30(8-10-31)15(2)32/h4-6,11,13H,7-10H2,1-3H3,(H,25,27)(H,26,28,29)
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134n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


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


Eur J Med Chem 70: 447-55 (2013)


Article DOI: 10.1016/j.ejmech.2013.08.052
BindingDB Entry DOI: 10.7270/Q24J0GKS
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM35664
PNG
(erk000628 | pyrimidylpyrrole, 11l)
Show SMILES Cc1cnc(Nc2cccc3OCCOc23)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1
Show InChI InChI=1S/C26H24ClN5O4/c1-15-12-29-26(31-19-6-3-7-22-24(19)36-9-8-35-22)32-23(15)17-11-20(28-13-17)25(34)30-21(14-33)16-4-2-5-18(27)10-16/h2-7,10-13,21,28,33H,8-9,14H2,1H3,(H,30,34)(H,29,31,32)/t21-/m1/s1
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138n/an/an/an/an/an/an/an/a



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM35643
PNG
(pyrimidylpyrrole, 9b)
Show SMILES Cc1ccccc1Nc1ncc(C)c(n1)-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1
Show InChI InChI=1S/C25H25N5O2/c1-16-8-6-7-11-20(16)29-25-27-13-17(2)23(30-25)19-12-21(26-14-19)24(32)28-22(15-31)18-9-4-3-5-10-18/h3-14,22,26,31H,15H2,1-2H3,(H,28,32)(H,27,29,30)/t22-/m1/s1
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140n/an/an/an/an/an/an/an/a



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM35655
PNG
(erk000598 | pyrimidylpyrrole, 11c)
Show SMILES Cc1cnc(Nc2cccc(F)c2C)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1
Show InChI InChI=1S/C25H23ClFN5O2/c1-14-11-29-25(31-20-8-4-7-19(27)15(20)2)32-23(14)17-10-21(28-12-17)24(34)30-22(13-33)16-5-3-6-18(26)9-16/h3-12,22,28,33H,13H2,1-2H3,(H,30,34)(H,29,31,32)/t22-/m1/s1
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150n/an/an/an/an/an/an/an/a



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM50443443
PNG
(CHEMBL3087436)
Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cccc(c2)C(=O)N2CCN(C)CC2)ncc1C#N
Show InChI InChI=1S/C22H24N8OS/c1-14-19(32-22(24-2)26-14)18-16(12-23)13-25-21(28-18)27-17-6-4-5-15(11-17)20(31)30-9-7-29(3)8-10-30/h4-6,11,13H,7-10H2,1-3H3,(H,24,26)(H,25,27,28)
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164n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


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


Eur J Med Chem 70: 447-55 (2013)


Article DOI: 10.1016/j.ejmech.2013.08.052
BindingDB Entry DOI: 10.7270/Q24J0GKS
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM35663
PNG
(pyrimidylpyrrole, 11k)
Show SMILES Cc1cnc(Nc2cccc3OC(F)(F)Oc23)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1
Show InChI InChI=1S/C25H20ClF2N5O4/c1-13-10-30-24(32-17-6-3-7-20-22(17)37-25(27,28)36-20)33-21(13)15-9-18(29-11-15)23(35)31-19(12-34)14-4-2-5-16(26)8-14/h2-11,19,29,34H,12H2,1H3,(H,31,35)(H,30,32,33)/t19-/m1/s1
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170n/an/an/an/an/an/an/an/a



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM50425002
PNG
(CHEMBL2312191)
Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cccc(c2)C(=O)N2CCOCC2)ncc1C#N
Show InChI InChI=1S/C21H21N7O2S/c1-13-18(31-21(23-2)25-13)17-15(11-22)12-24-20(27-17)26-16-5-3-4-14(10-16)19(29)28-6-8-30-9-7-28/h3-5,10,12H,6-9H2,1-2H3,(H,23,25)(H,24,26,27)
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199n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


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


Eur J Med Chem 70: 447-55 (2013)


Article DOI: 10.1016/j.ejmech.2013.08.052
BindingDB Entry DOI: 10.7270/Q24J0GKS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM35662
PNG
(pyrimidylpyrrole, 11j)
Show SMILES Cc1cnc(Nc2cccc3OCOc23)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1
Show InChI InChI=1S/C25H22ClN5O4/c1-14-10-28-25(30-18-6-3-7-21-23(18)35-13-34-21)31-22(14)16-9-19(27-11-16)24(33)29-20(12-32)15-4-2-5-17(26)8-15/h2-11,20,27,32H,12-13H2,1H3,(H,29,33)(H,28,30,31)/t20-/m1/s1
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209n/an/an/an/an/an/an/an/a



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM35644
PNG
(erk000524 | pyrimidylpyrrole, 9c)
Show SMILES CCc1ccccc1Nc1ncc(C)c(n1)-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1
Show InChI InChI=1S/C26H27N5O2/c1-3-18-9-7-8-12-21(18)30-26-28-14-17(2)24(31-26)20-13-22(27-15-20)25(33)29-23(16-32)19-10-5-4-6-11-19/h4-15,23,27,32H,3,16H2,1-2H3,(H,29,33)(H,28,30,31)/t23-/m1/s1
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210n/an/an/an/an/an/an/an/a



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM241226
PNG
(US9409907, 68)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C23H27N7O/c1-23(2,3)14-26-21-20-16(8-9-24-21)11-25-22(29-20)28-18-7-6-15(10-19(18)31-5)17-12-27-30(4)13-17/h6-13H,14H2,1-5H3,(H,24,26)(H,25,28,29)
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230n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins


J Med Chem 59: 3671-88 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01811
BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM50443458
PNG
(CHEMBL3087434)
Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cccc(c2)C(=O)NC2CCN(C)CC2)ncc1F
Show InChI InChI=1S/C22H26FN7OS/c1-13-19(32-22(24-2)26-13)18-17(23)12-25-21(29-18)28-16-6-4-5-14(11-16)20(31)27-15-7-9-30(3)10-8-15/h4-6,11-12,15H,7-10H2,1-3H3,(H,24,26)(H,27,31)(H,25,28,29)
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231n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


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


Eur J Med Chem 70: 447-55 (2013)


Article DOI: 10.1016/j.ejmech.2013.08.052
BindingDB Entry DOI: 10.7270/Q24J0GKS
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM241234
PNG
(US9409907, 76)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(N[C@H](C)C(C)(C)C)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C24H29N7O/c1-15(24(2,3)4)28-22-21-17(9-10-25-22)12-26-23(30-21)29-19-8-7-16(11-20(19)32-6)18-13-27-31(5)14-18/h7-15H,1-6H3,(H,25,28)(H,26,29,30)/t15-/m1/s1
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240n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins


J Med Chem 59: 3671-88 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01811
BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM35642
PNG
(pyrimidylpyrrole, 9a)
Show SMILES Cc1cnc(Nc2ccccc2Cl)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1
Show InChI InChI=1S/C24H22ClN5O2/c1-15-12-27-24(29-19-10-6-5-9-18(19)25)30-22(15)17-11-20(26-13-17)23(32)28-21(14-31)16-7-3-2-4-8-16/h2-13,21,26,31H,14H2,1H3,(H,28,32)(H,27,29,30)/t21-/m1/s1
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240n/an/an/an/an/an/an/an/a



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM35661
PNG
(erk000595 | pyrimidylpyrrole, 11i)
Show SMILES Cc1cnc(Nc2cccc3CCCCc23)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1
Show InChI InChI=1S/C28H28ClN5O2/c1-17-14-31-28(33-23-11-5-7-18-6-2-3-10-22(18)23)34-26(17)20-13-24(30-15-20)27(36)32-25(16-35)19-8-4-9-21(29)12-19/h4-5,7-9,11-15,25,30,35H,2-3,6,10,16H2,1H3,(H,32,36)(H,31,33,34)/t25-/m1/s1
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250n/an/an/an/an/an/an/an/a



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM241235
PNG
(US9409907, 77)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(N[C@@H](C)C(C)(C)C)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C24H29N7O/c1-15(24(2,3)4)28-22-21-17(9-10-25-22)12-26-23(30-21)29-19-8-7-16(11-20(19)32-6)18-13-27-31(5)14-18/h7-15H,1-6H3,(H,25,28)(H,26,29,30)/t15-/m0/s1
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280n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins


J Med Chem 59: 3671-88 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01811
BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM35650
PNG
(pyrimidylpyrrole, 10c)
Show SMILES Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1
Show InChI InChI=1S/C24H22ClN5O2/c1-15-12-27-24(28-19-8-3-2-4-9-19)30-22(15)17-11-20(26-13-17)23(32)29-21(14-31)16-6-5-7-18(25)10-16/h2-13,21,26,31H,14H2,1H3,(H,29,32)(H,27,28,30)/t21-/m1/s1
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290n/an/an/an/an/an/an/an/a



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM81436
PNG
(CDK Inhibitor, 9)
Show SMILES CNc1nc(C)c(s1)-c1ccnc(Nc2ccc(C)c(c2)S(=O)(=O)N2CCOCC2)n1
Show InChI InChI=1S/C20H24N6O3S2/c1-13-4-5-15(12-17(13)31(27,28)26-8-10-29-11-9-26)24-19-22-7-6-16(25-19)18-14(2)23-20(21-3)30-18/h4-7,12H,8-11H2,1-3H3,(H,21,23)(H,22,24,25)
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294n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


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


Eur J Med Chem 70: 447-55 (2013)


Article DOI: 10.1016/j.ejmech.2013.08.052
BindingDB Entry DOI: 10.7270/Q24J0GKS
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM50443456
PNG
(CHEMBL3087432)
Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cccc(c2)C(=O)NC2CCN(C)CC2)ncc1C#N
Show InChI InChI=1S/C23H26N8OS/c1-14-20(33-23(25-2)27-14)19-16(12-24)13-26-22(30-19)29-18-6-4-5-15(11-18)21(32)28-17-7-9-31(3)10-8-17/h4-6,11,13,17H,7-10H2,1-3H3,(H,25,27)(H,28,32)(H,26,29,30)
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316n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


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


Eur J Med Chem 70: 447-55 (2013)


Article DOI: 10.1016/j.ejmech.2013.08.052
BindingDB Entry DOI: 10.7270/Q24J0GKS
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM35658
PNG
(erk000651 | pyrimidylpyrrole, 11f)
Show SMILES Cc1cnc(Nc2ccc(Cl)cc2F)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1
Show InChI InChI=1S/C24H20Cl2FN5O2/c1-13-10-29-24(31-19-6-5-17(26)9-18(19)27)32-22(13)15-8-20(28-11-15)23(34)30-21(12-33)14-3-2-4-16(25)7-14/h2-11,21,28,33H,12H2,1H3,(H,30,34)(H,29,31,32)/t21-/m1/s1
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316n/an/an/an/an/an/an/an/a



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM35659
PNG
(pyrimidylpyrrole, 11g)
Show SMILES CCc1ccccc1Nc1ncc(C)c(n1)-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1
Show InChI InChI=1S/C26H26ClN5O2/c1-3-17-7-4-5-10-21(17)31-26-29-13-16(2)24(32-26)19-12-22(28-14-19)25(34)30-23(15-33)18-8-6-9-20(27)11-18/h4-14,23,28,33H,3,15H2,1-2H3,(H,30,34)(H,29,31,32)/t23-/m1/s1
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410n/an/an/an/an/an/an/an/a



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM241223
PNG
(US9409907, 65)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC(C)C)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C22H25N7O/c1-14(2)10-24-21-20-16(7-8-23-21)11-25-22(28-20)27-18-6-5-15(9-19(18)30-4)17-12-26-29(3)13-17/h5-9,11-14H,10H2,1-4H3,(H,23,24)(H,25,27,28)
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430n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins


J Med Chem 59: 3671-88 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01811
BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM8338
PNG
(N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyrida...)
Show SMILES CCN1CCC(CC1)C(=O)Nc1n[nH]c2nnc(cc12)-c1cccc(F)c1F
Show InChI InChI=1S/C19H20F2N6O/c1-2-27-8-6-11(7-9-27)19(28)22-17-13-10-15(23-25-18(13)26-24-17)12-4-3-5-14(20)16(12)21/h3-5,10-11H,2,6-9H2,1H3,(H2,22,24,25,26,28)
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450 -8.54n/an/an/an/an/a7.521



GlaxoSmithKline



Assay Description
In vitro kinase assay using purified CDK2/Cyclin A was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP...


Bioorg Med Chem Lett 13: 1581-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00135-5
BindingDB Entry DOI: 10.7270/Q2BK19JV
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM50443445
PNG
(CHEMBL3087438)
Show SMILES CNc1nc(C)c(s1)-c1ccnc(Nc2cccc(c2)C(=O)N2CCOCC2)n1
Show InChI InChI=1S/C20H22N6O2S/c1-13-17(29-20(21-2)23-13)16-6-7-22-19(25-16)24-15-5-3-4-14(12-15)18(27)26-8-10-28-11-9-26/h3-7,12H,8-11H2,1-2H3,(H,21,23)(H,22,24,25)
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485n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


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


Eur J Med Chem 70: 447-55 (2013)


Article DOI: 10.1016/j.ejmech.2013.08.052
BindingDB Entry DOI: 10.7270/Q24J0GKS
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM241216
PNG
(US9409907, 58)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC3CC3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C22H23N7O/c1-29-13-17(12-26-29)15-5-6-18(19(9-15)30-2)27-22-25-11-16-7-8-23-21(20(16)28-22)24-10-14-3-4-14/h5-9,11-14H,3-4,10H2,1-2H3,(H,23,24)(H,25,27,28)
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540n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins


J Med Chem 59: 3671-88 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01811
BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM8339
PNG
(N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyrida...)
Show SMILES CCN1CCC(CC(=O)Nc2n[nH]c3nnc(cc23)-c2cccc(F)c2F)CC1
Show InChI InChI=1S/C20H22F2N6O/c1-2-28-8-6-12(7-9-28)10-17(29)23-19-14-11-16(24-26-20(14)27-25-19)13-4-3-5-15(21)18(13)22/h3-5,11-12H,2,6-10H2,1H3,(H2,23,25,26,27,29)
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540 -8.43n/an/an/an/an/a7.521



GlaxoSmithKline



Assay Description
In vitro kinase assay using purified CDK2/Cyclin A was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP...


Bioorg Med Chem Lett 13: 1581-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00135-5
BindingDB Entry DOI: 10.7270/Q2BK19JV
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM50443446
PNG
(CHEMBL3087439)
Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cccc(c2)S(=O)(=O)N2CCN(C)CC2)ncc1C#N
Show InChI InChI=1S/C21H24N8O2S2/c1-14-19(32-21(23-2)25-14)18-15(12-22)13-24-20(27-18)26-16-5-4-6-17(11-16)33(30,31)29-9-7-28(3)8-10-29/h4-6,11,13H,7-10H2,1-3H3,(H,23,25)(H,24,26,27)
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584n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


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


Eur J Med Chem 70: 447-55 (2013)


Article DOI: 10.1016/j.ejmech.2013.08.052
BindingDB Entry DOI: 10.7270/Q24J0GKS
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM35660
PNG
(pyrimidylpyrrole, 11h)
Show SMILES Cc1cnc(Nc2cccc3CCCc23)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1
Show InChI InChI=1S/C27H26ClN5O2/c1-16-13-30-27(32-22-10-4-6-17-5-3-9-21(17)22)33-25(16)19-12-23(29-14-19)26(35)31-24(15-34)18-7-2-8-20(28)11-18/h2,4,6-8,10-14,24,29,34H,3,5,9,15H2,1H3,(H,31,35)(H,30,32,33)/t24-/m1/s1
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642n/an/an/an/an/an/an/an/a



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
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