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PubMed code 22893598

Compile data set for download or QSAR
Found 12 hits of 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


(Homo sapiens (human))
BDBM50088360
PNG
(2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one | 2,...)
Show SMILES Oc1cc2cccc(O)c(=O)c2c(O)c1O
Show InChI InChI=1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)
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PubMed
n/an/a 1.70E+4n/an/an/an/an/an/a



Moffitt Cancer Center and Research Institute



Assay Description
The inhibitory against activated CDK2-cyclin A2 complex was determined by using the ADP Quest fluorescence assay from (DiscoveRX, Fremont, CA)


Chembiochem 13: 2128-36 (2012)


Article DOI: 10.1002/cbic.201200316
BindingDB Entry DOI: 10.7270/Q2154FN2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM92563
PNG
(Hit compound, 4)
Show SMILES Oc1ccc(N=Nc2ccc(cc2)S(O)(=O)=O)c(=O)[nH]1
Show InChI InChI=1S/C11H9N3O5S/c15-10-6-5-9(11(16)12-10)14-13-7-1-3-8(4-2-7)20(17,18)19/h1-6H,(H2,12,15,16)(H,17,18,19)/b14-13+
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n/an/a 4.50E+4n/an/an/an/an/an/a



Moffitt Cancer Center and Research Institute



Assay Description
The inhibitory against activated CDK2-cyclin A2 complex was determined by using the ADP Quest fluorescence assay from (DiscoveRX, Fremont, CA)


Chembiochem 13: 2128-36 (2012)


Article DOI: 10.1002/cbic.201200316
BindingDB Entry DOI: 10.7270/Q2154FN2
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM67612
PNG
(2-(2-pyridinyl)indene-1,3-dione | 2-(2-pyridyl)ind...)
Show SMILES O=C1C(C(=O)c2ccccc12)c1ccccn1
Show InChI InChI=1S/C14H9NO2/c16-13-9-5-1-2-6-10(9)14(17)12(13)11-7-3-4-8-15-11/h1-8,12H
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n/an/a 4.60E+4n/an/an/an/an/an/a



Moffitt Cancer Center and Research Institute



Assay Description
The inhibitory against activated CDK2-cyclin A2 complex was determined by using the ADP Quest fluorescence assay from (DiscoveRX, Fremont, CA)


Chembiochem 13: 2128-36 (2012)


Article DOI: 10.1002/cbic.201200316
BindingDB Entry DOI: 10.7270/Q2154FN2
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM92564
PNG
(Hit compound, 5)
Show SMILES COCc1cc(\N=N\c2cccc(c2)S(N)(=O)=O)c2ccccc2c1N
Show InChI InChI=1S/C18H18N4O3S/c1-25-11-12-9-17(15-7-2-3-8-16(15)18(12)19)22-21-13-5-4-6-14(10-13)26(20,23)24/h2-10H,11,19H2,1H3,(H2,20,23,24)/b22-21+
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n/an/a 5.30E+4n/an/an/an/an/an/a



Moffitt Cancer Center and Research Institute



Assay Description
The inhibitory against activated CDK2-cyclin A2 complex was determined by using the ADP Quest fluorescence assay from (DiscoveRX, Fremont, CA)


Chembiochem 13: 2128-36 (2012)


Article DOI: 10.1002/cbic.201200316
BindingDB Entry DOI: 10.7270/Q2154FN2
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM4814
PNG
(CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...)
Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C
Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
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n/an/a 1.30E+5n/an/an/an/an/an/a



Moffitt Cancer Center and Research Institute



Assay Description
The inhibitory against activated CDK2-cyclin A2 complex was determined by using the ADP Quest fluorescence assay from (DiscoveRX, Fremont, CA)


Chembiochem 13: 2128-36 (2012)


Article DOI: 10.1002/cbic.201200316
BindingDB Entry DOI: 10.7270/Q2154FN2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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n/an/a>1.50E+5n/an/an/an/an/an/a



Moffitt Cancer Center and Research Institute



Assay Description
The inhibitory against activated CDK2-cyclin A2 complex was determined by using the ADP Quest fluorescence assay from (DiscoveRX, Fremont, CA)


Chembiochem 13: 2128-36 (2012)


Article DOI: 10.1002/cbic.201200316
BindingDB Entry DOI: 10.7270/Q2154FN2
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM92562
PNG
(Hit compound, 3)
Show SMILES Oc1ccc(cc1)\N=C\c1c(O)ccc2ccccc12
Show InChI InChI=1S/C17H13NO2/c19-14-8-6-13(7-9-14)18-11-16-15-4-2-1-3-12(15)5-10-17(16)20/h1-11,19-20H/b18-11+
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n/an/a>1.50E+5n/an/an/an/an/an/a



Moffitt Cancer Center and Research Institute



Assay Description
The inhibitory against activated CDK2-cyclin A2 complex was determined by using the ADP Quest fluorescence assay from (DiscoveRX, Fremont, CA)


Chembiochem 13: 2128-36 (2012)


Article DOI: 10.1002/cbic.201200316
BindingDB Entry DOI: 10.7270/Q2154FN2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM92565
PNG
(Hit compound, 7)
Show SMILES Cc1ccc(\N=N\c2ccc(N)cc2C)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C14H16N4O2S/c1-9-3-5-13(14(7-9)21(16,19)20)18-17-12-6-4-11(15)8-10(12)2/h3-8H,15H2,1-2H3,(H2,16,19,20)/b18-17+
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n/an/a>1.50E+5n/an/an/an/an/an/a



Moffitt Cancer Center and Research Institute



Assay Description
The inhibitory against activated CDK2-cyclin A2 complex was determined by using the ADP Quest fluorescence assay from (DiscoveRX, Fremont, CA)


Chembiochem 13: 2128-36 (2012)


Article DOI: 10.1002/cbic.201200316
BindingDB Entry DOI: 10.7270/Q2154FN2
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM92568
PNG
(Hit compound, 12)
Show SMILES Nc1cc(ccc1Nc1ccc(O)cc1)N(=O)=O
Show InChI InChI=1S/C12H11N3O3/c13-11-7-9(15(17)18)3-6-12(11)14-8-1-4-10(16)5-2-8/h1-7,14,16H,13H2
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n/an/a>1.50E+5n/an/an/an/an/an/a



Moffitt Cancer Center and Research Institute



Assay Description
The inhibitory against activated CDK2-cyclin A2 complex was determined by using the ADP Quest fluorescence assay from (DiscoveRX, Fremont, CA)


Chembiochem 13: 2128-36 (2012)


Article DOI: 10.1002/cbic.201200316
BindingDB Entry DOI: 10.7270/Q2154FN2
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50651
PNG
(2,6-bis(azanyl)-1,5-bis(chloranyl)anthracene-9,10-...)
Show SMILES Nc1ccc2C(=O)c3c(Cl)c(N)ccc3C(=O)c2c1Cl
Show InChI InChI=1S/C14H8Cl2N2O2/c15-11-7(17)3-1-5-9(11)14(20)6-2-4-8(18)12(16)10(6)13(5)19/h1-4H,17-18H2
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n/an/a>1.50E+5n/an/an/an/an/an/a



Moffitt Cancer Center and Research Institute



Assay Description
The inhibitory against activated CDK2-cyclin A2 complex was determined by using the ADP Quest fluorescence assay from (DiscoveRX, Fremont, CA)


Chembiochem 13: 2128-36 (2012)


Article DOI: 10.1002/cbic.201200316
BindingDB Entry DOI: 10.7270/Q2154FN2
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM61867
PNG
(2-(4-hydroxyphenyl)-5,6,7,8-tetrakis(oxidanyl)chro...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)c(O)c(O)c(O)c2o1
Show InChI InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)9-5-8(17)10-11(18)12(19)13(20)14(21)15(10)22-9/h1-5,16,18-21H
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n/an/a>1.50E+5n/an/an/an/an/an/a



Moffitt Cancer Center and Research Institute



Assay Description
The inhibitory against activated CDK2-cyclin A2 complex was determined by using the ADP Quest fluorescence assay from (DiscoveRX, Fremont, CA)


Chembiochem 13: 2128-36 (2012)


Article DOI: 10.1002/cbic.201200316
BindingDB Entry DOI: 10.7270/Q2154FN2
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM52831
PNG
(4-[(4-methylphenyl)hydrazo]-5-benzotriazolone | 4-...)
Show SMILES Cc1ccc(cc1)N=Nc1c(O)ccc2nn[nH]c12
Show InChI InChI=1S/C13H11N5O/c1-8-2-4-9(5-3-8)14-16-13-11(19)7-6-10-12(13)17-18-15-10/h2-7,19H,1H3,(H,15,17,18)
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n/an/a>1.50E+5n/an/an/an/an/an/a



Moffitt Cancer Center and Research Institute



Assay Description
The inhibitory against activated CDK2-cyclin A2 complex was determined by using the ADP Quest fluorescence assay from (DiscoveRX, Fremont, CA)


Chembiochem 13: 2128-36 (2012)


Article DOI: 10.1002/cbic.201200316
BindingDB Entry DOI: 10.7270/Q2154FN2
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%