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Patent code US8580782

Compile Data Set for Download or QSAR
Found 16 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))
BDBM50223567
PNG
(3-bromo-5-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)p...)
Show SMILES Clc1ccccc1-c1cc(NCc2cccnc2)n2ncc(Br)c2n1
Show InChI InChI=1S/C18H13BrClN5/c19-14-11-23-25-17(22-10-12-4-3-7-21-9-12)8-16(24-18(14)25)13-5-1-2-6-15(13)20/h1-9,11,22H,10H2
PDB
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US Patent
n/an/a 3n/an/an/an/a8.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
CDK2 kinase assays (either cyclin A or cyclin E-dependent) were performed in low protein binding 96-well plates (Corning Inc., Corning, N.Y.).


US Patent US8580782 (2013)


BindingDB Entry DOI: 10.7270/Q2VM49WG
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM105239
PNG
(US8580782, 7)
Show SMILES Clc1ccccc1-c1cc(NCc2ccncc2)n2ncc(Br)c2n1
Show InChI InChI=1S/C18H13BrClN5/c19-14-11-23-25-17(22-10-12-5-7-21-8-6-12)9-16(24-18(14)25)13-3-1-2-4-15(13)20/h1-9,11,22H,10H2
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n/an/a 6n/an/an/an/a8.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
CDK2 kinase assays (either cyclin A or cyclin E-dependent) were performed in low protein binding 96-well plates (Corning Inc., Corning, N.Y.).


US Patent US8580782 (2013)


BindingDB Entry DOI: 10.7270/Q2VM49WG
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM105239
PNG
(US8580782, 7)
Show SMILES Clc1ccccc1-c1cc(NCc2ccncc2)n2ncc(Br)c2n1
Show InChI InChI=1S/C18H13BrClN5/c19-14-11-23-25-17(22-10-12-5-7-21-8-6-12)9-16(24-18(14)25)13-3-1-2-4-15(13)20/h1-9,11,22H,10H2
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US Patent
n/an/a 10n/an/an/an/a8.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
CDK2 kinase assays (either cyclin A or cyclin E-dependent) were performed in low protein binding 96-well plates (Corning Inc., Corning, N.Y.).


US Patent US8580782 (2013)


BindingDB Entry DOI: 10.7270/Q2VM49WG
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM105236
PNG
(US8580782, 4)
Show SMILES Fc1ccccc1-c1cc(NCc2cccnc2)n2ncc(Br)c2n1
Show InChI InChI=1S/C18H13BrFN5/c19-14-11-23-25-17(22-10-12-4-3-7-21-9-12)8-16(24-18(14)25)13-5-1-2-6-15(13)20/h1-9,11,22H,10H2
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n/an/a 11n/an/an/an/a8.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
CDK2 kinase assays (either cyclin A or cyclin E-dependent) were performed in low protein binding 96-well plates (Corning Inc., Corning, N.Y.).


US Patent US8580782 (2013)


BindingDB Entry DOI: 10.7270/Q2VM49WG
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM105234
PNG
(US8580782, 1)
Show SMILES Brc1cnn2c(NCc3ccncc3)cc(nc12)-c1ccccc1
Show InChI InChI=1S/C18H14BrN5/c19-15-12-22-24-17(21-11-13-6-8-20-9-7-13)10-16(23-18(15)24)14-4-2-1-3-5-14/h1-10,12,21H,11H2
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US Patent
n/an/a 20n/an/an/an/a8.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
CDK2 kinase assays (either cyclin A or cyclin E-dependent) were performed in low protein binding 96-well plates (Corning Inc., Corning, N.Y.).


US Patent US8580782 (2013)


BindingDB Entry DOI: 10.7270/Q2VM49WG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM105237
PNG
(US8575203, I-4 | US8580782, 5)
Show SMILES Fc1ccccc1-c1cc(NCc2cccnc2)n2ncc(Cl)c2n1
Show InChI InChI=1S/C18H13ClFN5/c19-14-11-23-25-17(22-10-12-4-3-7-21-9-12)8-16(24-18(14)25)13-5-1-2-6-15(13)20/h1-9,11,22H,10H2
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US Patent
n/an/a 21n/an/an/an/a8.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
CDK2 kinase assays (either cyclin A or cyclin E-dependent) were performed in low protein binding 96-well plates (Corning Inc., Corning, N.Y.).


US Patent US8580782 (2013)


BindingDB Entry DOI: 10.7270/Q2VM49WG
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM105235
PNG
(US8580782, 3)
Show SMILES Fc1ccccc1-c1cc(NCc2ccncc2)n2ncc(Br)c2n1
Show InChI InChI=1S/C18H13BrFN5/c19-14-11-23-25-17(22-10-12-5-7-21-8-6-12)9-16(24-18(14)25)13-3-1-2-4-15(13)20/h1-9,11,22H,10H2
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US Patent
n/an/a 24n/an/an/an/a8.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
CDK2 kinase assays (either cyclin A or cyclin E-dependent) were performed in low protein binding 96-well plates (Corning Inc., Corning, N.Y.).


US Patent US8580782 (2013)


BindingDB Entry DOI: 10.7270/Q2VM49WG
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM105238
PNG
(US8575203, I-5 | US8580782, 6)
Show SMILES Fc1ccccc1-c1cc(NCc2ccncc2)n2ncc(Cl)c2n1
Show InChI InChI=1S/C18H13ClFN5/c19-14-11-23-25-17(22-10-12-5-7-21-8-6-12)9-16(24-18(14)25)13-3-1-2-4-15(13)20/h1-9,11,22H,10H2
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n/an/a 29n/an/an/an/a8.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
CDK2 kinase assays (either cyclin A or cyclin E-dependent) were performed in low protein binding 96-well plates (Corning Inc., Corning, N.Y.).


US Patent US8580782 (2013)


BindingDB Entry DOI: 10.7270/Q2VM49WG
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM105234
PNG
(US8580782, 1)
Show SMILES Brc1cnn2c(NCc3ccncc3)cc(nc12)-c1ccccc1
Show InChI InChI=1S/C18H14BrN5/c19-15-12-22-24-17(21-11-13-6-8-20-9-7-13)10-16(23-18(15)24)14-4-2-1-3-5-14/h1-10,12,21H,11H2
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US Patent
n/an/a 29n/an/an/an/a8.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
CDK2 kinase assays (either cyclin A or cyclin E-dependent) were performed in low protein binding 96-well plates (Corning Inc., Corning, N.Y.).


US Patent US8580782 (2013)


BindingDB Entry DOI: 10.7270/Q2VM49WG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM105235
PNG
(US8580782, 3)
Show SMILES Fc1ccccc1-c1cc(NCc2ccncc2)n2ncc(Br)c2n1
Show InChI InChI=1S/C18H13BrFN5/c19-14-11-23-25-17(22-10-12-5-7-21-8-6-12)9-16(24-18(14)25)13-3-1-2-4-15(13)20/h1-9,11,22H,10H2
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US Patent
n/an/a 32n/an/an/an/a8.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
CDK2 kinase assays (either cyclin A or cyclin E-dependent) were performed in low protein binding 96-well plates (Corning Inc., Corning, N.Y.).


US Patent US8580782 (2013)


BindingDB Entry DOI: 10.7270/Q2VM49WG
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM105240
PNG
(US8580782, 10)
Show SMILES CC(C)c1cc(NCc2ccncc2)n2ncc(Br)c2n1
Show InChI InChI=1S/C15H16BrN5/c1-10(2)13-7-14(18-8-11-3-5-17-6-4-11)21-15(20-13)12(16)9-19-21/h3-7,9-10,18H,8H2,1-2H3
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US Patent
n/an/a 42n/an/an/an/a8.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
CDK2 kinase assays (either cyclin A or cyclin E-dependent) were performed in low protein binding 96-well plates (Corning Inc., Corning, N.Y.).


US Patent US8580782 (2013)


BindingDB Entry DOI: 10.7270/Q2VM49WG
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM105238
PNG
(US8575203, I-5 | US8580782, 6)
Show SMILES Fc1ccccc1-c1cc(NCc2ccncc2)n2ncc(Cl)c2n1
Show InChI InChI=1S/C18H13ClFN5/c19-14-11-23-25-17(22-10-12-5-7-21-8-6-12)9-16(24-18(14)25)13-3-1-2-4-15(13)20/h1-9,11,22H,10H2
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n/an/a 64n/an/an/an/a8.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
CDK2 kinase assays (either cyclin A or cyclin E-dependent) were performed in low protein binding 96-well plates (Corning Inc., Corning, N.Y.).


US Patent US8580782 (2013)


BindingDB Entry DOI: 10.7270/Q2VM49WG
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM105244
PNG
(US8580782, 18)
Show SMILES CN1CCN(CC1)c1cc(NCc2cccnc2)n2ncc(Br)c2n1
Show InChI InChI=1S/C17H20BrN7/c1-23-5-7-24(8-6-23)16-9-15(20-11-13-3-2-4-19-10-13)25-17(22-16)14(18)12-21-25/h2-4,9-10,12,20H,5-8,11H2,1H3
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n/an/a 140n/an/an/an/a8.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
CDK2 kinase assays (either cyclin A or cyclin E-dependent) were performed in low protein binding 96-well plates (Corning Inc., Corning, N.Y.).


US Patent US8580782 (2013)


BindingDB Entry DOI: 10.7270/Q2VM49WG
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM105241
PNG
(US8580782, 12)
Show SMILES CC(C)(C)c1cc(NCc2ccncc2)n2ncc(Br)c2n1
Show InChI InChI=1S/C16H18BrN5/c1-16(2,3)13-8-14(19-9-11-4-6-18-7-5-11)22-15(21-13)12(17)10-20-22/h4-8,10,19H,9H2,1-3H3
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n/an/a 170n/an/an/an/a8.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
CDK2 kinase assays (either cyclin A or cyclin E-dependent) were performed in low protein binding 96-well plates (Corning Inc., Corning, N.Y.).


US Patent US8580782 (2013)


BindingDB Entry DOI: 10.7270/Q2VM49WG
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM105242
PNG
(US8580782, 16)
Show SMILES N#Cc1cnn2c(NCc3ccncc3)cc(nc12)-c1ccccc1
Show InChI InChI=1S/C19H14N6/c20-11-16-13-23-25-18(22-12-14-6-8-21-9-7-14)10-17(24-19(16)25)15-4-2-1-3-5-15/h1-10,13,22H,12H2
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n/an/a 620n/an/an/an/a8.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
CDK2 kinase assays (either cyclin A or cyclin E-dependent) were performed in low protein binding 96-well plates (Corning Inc., Corning, N.Y.).


US Patent US8580782 (2013)


BindingDB Entry DOI: 10.7270/Q2VM49WG
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM105243
PNG
(US8580782, 17)
Show SMILES CN1CCN(CC1)c1cc(NCc2cccnc2)n2nccc2n1
Show InChI InChI=1S/C17H21N7/c1-22-7-9-23(10-8-22)17-11-16(24-15(21-17)4-6-20-24)19-13-14-3-2-5-18-12-14/h2-6,11-12,19H,7-10,13H2,1H3
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n/an/a 5.60E+3n/an/an/an/a8.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
CDK2 kinase assays (either cyclin A or cyclin E-dependent) were performed in low protein binding 96-well plates (Corning Inc., Corning, N.Y.).


US Patent US8580782 (2013)


BindingDB Entry DOI: 10.7270/Q2VM49WG
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%