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Compile Data Set for Download or QSAR

Found 13 hits of Enz. Inhib. data with enzyme = 'Cyclin-Dependent Kinase 4 (CDK4)' and Substrate = 'Retinoblastoma (Rb)'   
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 4 (CDK4)


(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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16 -10.8n/an/an/an/an/a7.530



GlaxoSmithKline



Assay Description
CDK4 and cyclin D1 were expressed in a baculovirus expression system and subsequently purified. The catalytic activity of the CDK4 protein was assaye...


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
Cyclin-Dependent Kinase 4 (CDK4)


(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
41 -10.2n/an/an/an/an/a7.530



GlaxoSmithKline



Assay Description
CDK4 and cyclin D1 were expressed in a baculovirus expression system and subsequently purified. The catalytic activity of the CDK4 protein was assaye...


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
Cyclin-Dependent Kinase 4 (CDK4)


(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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3.60E+3 -7.55n/an/an/an/an/a7.530



GlaxoSmithKline



Assay Description
CDK4 and cyclin D1 were expressed in a baculovirus expression system and subsequently purified. The catalytic activity of the CDK4 protein was assaye...


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
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM14194
PNG
(7-{bicyclo[2.2.1]heptan-2-yl}-N-[4-(4-methylpipera...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3ccn(C4CC5CCC4C5)c3n2)cc1
Show InChI InChI=1S/C24H30N6/c1-28-10-12-29(13-11-28)21-6-4-20(5-7-21)26-24-25-16-19-8-9-30(23(19)27-24)22-15-17-2-3-18(22)14-17/h4-9,16-18,22H,2-3,10-15H2,1H3,(H,25,26,27)
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n/an/a 29n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 795 of Rb by purified recombinant CDK4. The phosphorylation of s...


Bioorg Med Chem Lett 16: 5778-83 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.080
BindingDB Entry DOI: 10.7270/Q2D21VVZ
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM14189
PNG
(7-cyclohexyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3ccn(C4CCCCC4)c3n2)cc1
Show InChI InChI=1S/C23H30N6/c1-27-13-15-28(16-14-27)20-9-7-19(8-10-20)25-23-24-17-18-11-12-29(22(18)26-23)21-5-3-2-4-6-21/h7-12,17,21H,2-6,13-16H2,1H3,(H,24,25,26)
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n/an/a 31n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 795 of Rb by purified recombinant CDK4. The phosphorylation of s...


Bioorg Med Chem Lett 16: 5778-83 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.080
BindingDB Entry DOI: 10.7270/Q2D21VVZ
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM14191
PNG
(N-{7-cyclohexyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}-4...)
Show SMILES COCCN1CCN(CC1)Nc1ncc2ccn(C3CCCCC3)c2n1
Show InChI InChI=1S/C19H30N6O/c1-26-14-13-23-9-11-24(12-10-23)22-19-20-15-16-7-8-25(18(16)21-19)17-5-3-2-4-6-17/h7-8,15,17H,2-6,9-14H2,1H3,(H,20,21,22)
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n/an/a 110n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 795 of Rb by purified recombinant CDK4. The phosphorylation of s...


Bioorg Med Chem Lett 16: 5778-83 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.080
BindingDB Entry DOI: 10.7270/Q2D21VVZ
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM14195
PNG
(7-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)p...)
Show SMILES COc1cccc(c1)-n1ccc2cnc(Nc3ccc(cc3)N3CCN(C)CC3)nc12
Show InChI InChI=1S/C24H26N6O/c1-28-12-14-29(15-13-28)20-8-6-19(7-9-20)26-24-25-17-18-10-11-30(23(18)27-24)21-4-3-5-22(16-21)31-2/h3-11,16-17H,12-15H2,1-2H3,(H,25,26,27)
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n/an/a 340n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 795 of Rb by purified recombinant CDK4. The phosphorylation of s...


Bioorg Med Chem Lett 16: 5778-83 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.080
BindingDB Entry DOI: 10.7270/Q2D21VVZ
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM14192
PNG
(3-({7-cyclohexyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}a...)
Show SMILES OC(=O)c1cccc(Nc2ncc3ccn(C4CCCCC4)c3n2)c1
Show InChI InChI=1S/C19H20N4O2/c24-18(25)13-5-4-6-15(11-13)21-19-20-12-14-9-10-23(17(14)22-19)16-7-2-1-3-8-16/h4-6,9-12,16H,1-3,7-8H2,(H,24,25)(H,20,21,22)
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n/an/a 350n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 795 of Rb by purified recombinant CDK4. The phosphorylation of s...


Bioorg Med Chem Lett 16: 5778-83 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.080
BindingDB Entry DOI: 10.7270/Q2D21VVZ
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM14190
PNG
(7-cyclohexyl-N-[4-(morpholin-4-yl)phenyl]-7H-pyrro...)
Show SMILES C1CCC(CC1)n1ccc2cnc(Nc3ccc(cc3)N3CCOCC3)nc12
Show InChI InChI=1S/C22H27N5O/c1-2-4-20(5-3-1)27-11-10-17-16-23-22(25-21(17)27)24-18-6-8-19(9-7-18)26-12-14-28-15-13-26/h6-11,16,20H,1-5,12-15H2,(H,23,24,25)
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n/an/a 600n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 795 of Rb by purified recombinant CDK4. The phosphorylation of s...


Bioorg Med Chem Lett 16: 5778-83 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.080
BindingDB Entry DOI: 10.7270/Q2D21VVZ
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM14193
PNG
(4-[4-({7-cyclohexyl-7H-pyrrolo[2,3-d]pyrimidin-2-y...)
Show SMILES O=S1(=O)CCN(CC1)c1ccc(Nc2ncc3ccn(C4CCCCC4)c3n2)cc1
Show InChI InChI=1S/C22H27N5O2S/c28-30(29)14-12-26(13-15-30)19-8-6-18(7-9-19)24-22-23-16-17-10-11-27(21(17)25-22)20-4-2-1-3-5-20/h6-11,16,20H,1-5,12-15H2,(H,23,24,25)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 795 of Rb by purified recombinant CDK4. The phosphorylation of s...


Bioorg Med Chem Lett 16: 5778-83 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.080
BindingDB Entry DOI: 10.7270/Q2D21VVZ
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM14196
PNG
(N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(pyridin-3-...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3ccn(-c4cccnc4)c3n2)cc1
Show InChI InChI=1S/C22H23N7/c1-27-11-13-28(14-12-27)19-6-4-18(5-7-19)25-22-24-15-17-8-10-29(21(17)26-22)20-3-2-9-23-16-20/h2-10,15-16H,11-14H2,1H3,(H,24,25,26)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 795 of Rb by purified recombinant CDK4. The phosphorylation of s...


Bioorg Med Chem Lett 16: 5778-83 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.080
BindingDB Entry DOI: 10.7270/Q2D21VVZ
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM14197
PNG
(7-(3-methanesulfonylphenyl)-N-[4-(4-methylpiperazi...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3ccn(-c4cccc(c4)S(C)(=O)=O)c3n2)cc1
Show InChI InChI=1S/C24H26N6O2S/c1-28-12-14-29(15-13-28)20-8-6-19(7-9-20)26-24-25-17-18-10-11-30(23(18)27-24)21-4-3-5-22(16-21)33(2,31)32/h3-11,16-17H,12-15H2,1-2H3,(H,25,26,27)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 795 of Rb by purified recombinant CDK4. The phosphorylation of s...


Bioorg Med Chem Lett 16: 5778-83 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.080
BindingDB Entry DOI: 10.7270/Q2D21VVZ
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM14198
PNG
(7-(2,3-dihydro-1H-inden-2-yl)-N-[4-(4-methylpipera...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3ccn(C4Cc5ccccc5C4)c3n2)cc1
Show InChI InChI=1S/C26H28N6/c1-30-12-14-31(15-13-30)23-8-6-22(7-9-23)28-26-27-18-21-10-11-32(25(21)29-26)24-16-19-4-2-3-5-20(19)17-24/h2-11,18,24H,12-17H2,1H3,(H,27,28,29)
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n/an/a 2.10E+3n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 795 of Rb by purified recombinant CDK4. The phosphorylation of s...


Bioorg Med Chem Lett 16: 5778-83 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.080
BindingDB Entry DOI: 10.7270/Q2D21VVZ
More data for this
Ligand-Target Pair