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Compile Data Set for Download or QSAR

Found 95 hits with Last Name = 'maroney' and Initial = 'ac'   
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
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
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 0.600n/an/an/an/a7.522



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 10 of histone-H3 by purified recombinant murine Aurora-A enzyme....


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
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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n/an/a 0.600n/an/an/an/a7.522



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 10 of histone-H3 by purified recombinant murine Aurora-A enzyme....


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
3D
3D Structure (crystal)
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM14208
PNG
(3-{[7-(pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-...)
Show SMILES OC(=O)c1cccc(Nc2ncc3ccn(-c4ccccn4)c3n2)c1
Show InChI InChI=1S/C18H13N5O2/c24-17(25)12-4-3-5-14(10-12)21-18-20-11-13-7-9-23(16(13)22-18)15-6-1-2-8-19-15/h1-11H,(H,24,25)(H,20,21,22)
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n/an/a 0.600n/an/an/an/a7.522



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 10 of histone-H3 by purified recombinant murine Aurora-A enzyme....


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
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM14209
PNG
(4-(4-{[7-(pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin...)
Show SMILES O=S1(=O)CCN(CC1)c1ccc(Nc2ncc3ccn(-c4ccccn4)c3n2)cc1
Show InChI InChI=1S/C21H20N6O2S/c28-30(29)13-11-26(12-14-30)18-6-4-17(5-7-18)24-21-23-15-16-8-10-27(20(16)25-21)19-3-1-2-9-22-19/h1-10,15H,11-14H2,(H,23,24,25)
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Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 10 of histone-H3 by purified recombinant murine Aurora-A enzyme....


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
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM14209
PNG
(4-(4-{[7-(pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin...)
Show SMILES O=S1(=O)CCN(CC1)c1ccc(Nc2ncc3ccn(-c4ccccn4)c3n2)cc1
Show InChI InChI=1S/C21H20N6O2S/c28-30(29)13-11-26(12-14-30)18-6-4-17(5-7-18)24-21-23-15-16-8-10-27(20(16)25-21)19-3-1-2-9-22-19/h1-10,15H,11-14H2,(H,23,24,25)
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Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of poly(Glu:Tyr) by purified recombinant human FLT3. The extent of phospho...


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
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM14201
PNG
(N-[3-(4-methylpiperazin-1-yl)phenyl]-7-phenyl-7H-p...)
Show SMILES CN1CCN(CC1)c1cccc(Nc2ncc3ccn(-c4ccccc4)c3n2)c1
Show InChI InChI=1S/C23H24N6/c1-27-12-14-28(15-13-27)21-9-5-6-19(16-21)25-23-24-17-18-10-11-29(22(18)26-23)20-7-3-2-4-8-20/h2-11,16-17H,12-15H2,1H3,(H,24,25,26)
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n/an/a 3n/an/an/an/a7.522



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 10 of histone-H3 by purified recombinant murine Aurora-A enzyme....


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
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM14207
PNG
(N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(pyridin-2-...)
Show SMILES CN1CCN(CC1)c1cccc(Nc2ncc3ccn(-c4ccccn4)c3n2)c1
Show InChI InChI=1S/C22H23N7/c1-27-11-13-28(14-12-27)19-6-4-5-18(15-19)25-22-24-16-17-8-10-29(21(17)26-22)20-7-2-3-9-23-20/h2-10,15-16H,11-14H2,1H3,(H,24,25,26)
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n/an/a 5n/an/an/an/a7.522



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 10 of histone-H3 by purified recombinant murine Aurora-A enzyme....


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
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
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 6n/an/an/an/a7.522



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 10 of histone-H3 by purified recombinant murine Aurora-A enzyme....


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
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM14203
PNG
(7-(3-methoxyphenyl)-N-[3-(4-methylpiperazin-1-yl)p...)
Show SMILES COc1cccc(c1)-n1ccc2cnc(Nc3cccc(c3)N3CCN(C)CC3)nc12
Show InChI InChI=1S/C24H26N6O/c1-28-11-13-29(14-12-28)20-6-3-5-19(15-20)26-24-25-17-18-9-10-30(23(18)27-24)21-7-4-8-22(16-21)31-2/h3-10,15-17H,11-14H2,1-2H3,(H,25,26,27)
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n/an/a 6n/an/an/an/a7.522



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 10 of histone-H3 by purified recombinant murine Aurora-A enzyme....


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
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
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 9n/an/an/an/a7.522



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 10 of histone-H3 by purified recombinant murine Aurora-A enzyme....


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
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM14200
PNG
(7-(3-methanesulfonylphenyl)-N-[3-(4-methylpiperazi...)
Show SMILES CN1CCN(CC1)c1cccc(Nc2ncc3ccn(-c4cccc(c4)S(C)(=O)=O)c3n2)c1
Show InChI InChI=1S/C24H26N6O2S/c1-28-11-13-29(14-12-28)20-6-3-5-19(15-20)26-24-25-17-18-9-10-30(23(18)27-24)21-7-4-8-22(16-21)33(2,31)32/h3-10,15-17H,11-14H2,1-2H3,(H,25,26,27)
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n/an/a 10n/an/an/an/a7.522



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 10 of histone-H3 by purified recombinant murine Aurora-A enzyme....


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
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM14205
PNG
(3-(2-{[3-(4-methylpiperazin-1-yl)phenyl]amino}-7H-...)
Show SMILES CN1CCN(CC1)c1cccc(Nc2ncc3ccn(-c4cccc(c4)C(N)=O)c3n2)c1
Show InChI InChI=1S/C24H25N7O/c1-29-10-12-30(13-11-29)20-6-3-5-19(15-20)27-24-26-16-18-8-9-31(23(18)28-24)21-7-2-4-17(14-21)22(25)32/h2-9,14-16H,10-13H2,1H3,(H2,25,32)(H,26,27,28)
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n/an/a 11n/an/an/an/a7.522



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 10 of histone-H3 by purified recombinant murine Aurora-A enzyme....


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
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
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 12n/an/an/an/a7.522



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 10 of histone-H3 by purified recombinant murine Aurora-A enzyme....


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
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM14199
PNG
(N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(pyridin-3-...)
Show SMILES CN1CCN(CC1)c1cccc(Nc2ncc3ccn(-c4cccnc4)c3n2)c1
Show InChI InChI=1S/C22H23N7/c1-27-10-12-28(13-11-27)19-5-2-4-18(14-19)25-22-24-15-17-7-9-29(21(17)26-22)20-6-3-8-23-16-20/h2-9,14-16H,10-13H2,1H3,(H,24,25,26)
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n/an/a 12n/an/an/an/a7.522



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 10 of histone-H3 by purified recombinant murine Aurora-A enzyme....


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
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
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 13n/an/an/an/a7.522



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 10 of histone-H3 by purified recombinant murine Aurora-A enzyme....


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
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM14202
PNG
(3-(2-{[3-(4-methylpiperazin-1-yl)phenyl]amino}-7H-...)
Show SMILES CN1CCN(CC1)c1cccc(Nc2ncc3ccn(-c4cccc(c4)C#N)c3n2)c1
Show InChI InChI=1S/C24H23N7/c1-29-10-12-30(13-11-29)21-6-3-5-20(15-21)27-24-26-17-19-8-9-31(23(19)28-24)22-7-2-4-18(14-22)16-25/h2-9,14-15,17H,10-13H2,1H3,(H,26,27,28)
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Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 10 of histone-H3 by purified recombinant murine Aurora-A enzyme....


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
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
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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Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 10 of histone-H3 by purified recombinant murine Aurora-A enzyme....


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
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
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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Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 10 of histone-H3 by purified recombinant murine Aurora-A enzyme....


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
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM14204
PNG
(N-[3-(4-methylpiperazin-1-yl)phenyl]-7-[3-(propan-...)
Show SMILES CC(C)c1cccc(c1)-n1ccc2cnc(Nc3cccc(c3)N3CCN(C)CC3)nc12
Show InChI InChI=1S/C26H30N6/c1-19(2)20-6-4-9-24(16-20)32-11-10-21-18-27-26(29-25(21)32)28-22-7-5-8-23(17-22)31-14-12-30(3)13-15-31/h4-11,16-19H,12-15H2,1-3H3,(H,27,28,29)
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Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 10 of histone-H3 by purified recombinant murine Aurora-A enzyme....


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))
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=1/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
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM14210
PNG
(4-(4-(N-benzoylamino)anilino)-6-methoxy-7-(3-(1-mo...)
Show SMILES COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C29H31N5O4/c1-36-26-18-24-25(19-27(26)38-15-5-12-34-13-16-37-17-14-34)30-20-31-28(24)32-22-8-10-23(11-9-22)33-29(35)21-6-3-2-4-7-21/h2-4,6-11,18-20H,5,12-17H2,1H3,(H,33,35)(H,30,31,32)
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n/an/a 39n/an/an/an/a7.522



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 10 of histone-H3 by purified recombinant murine Aurora-A enzyme....


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
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
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=1/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 39n/an/an/an/a7.522



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 10 of histone-H3 by purified recombinant murine Aurora-A enzyme....


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
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
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 47n/an/an/an/a7.522



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 10 of histone-H3 by purified recombinant murine Aurora-A enzyme....


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
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
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 49n/an/an/an/a7.522



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 10 of histone-H3 by purified recombinant murine Aurora-A enzyme....


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
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31285
PNG
(BMCL163310 Compound 1 | CHEMBL361103 | benzodiazep...)
Show SMILES OC(=O)[C@@H](N1[C@@H](c2ccc(Cl)cc2)C(=O)Nc2ccc(I)cc2C1=O)c1ccc(Cl)cc1
Show InChI InChI=1/C23H15Cl2IN2O4/c24-14-5-1-12(2-6-14)19-21(29)27-18-10-9-16(26)11-17(18)22(30)28(19)20(23(31)32)13-3-7-15(25)8-4-13/h1-11,19-20H,(H,27,29)(H,31,32)/t19-,20-/s2
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n/an/a 200n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity between MDM2 and p53 protein in fluorescence peptide assay


Bioorg Med Chem Lett 15: 1857-61 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.018
BindingDB Entry DOI: 10.7270/Q21G0KRN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31288
PNG
(1,4-benzodiazepine-2,5-dione scaffold, 2 | BMCL163...)
Show SMILES C[C@@H](N1[C@@H](c2ccc(Cl)cc2)C(=O)N(CCCCC(O)=O)c2ccc(I)cc2C1=O)c1ccc(Cl)cc1N
Show InChI InChI=1/C28H26Cl2IN3O4/c1-16(21-11-9-19(30)14-23(21)32)34-26(17-5-7-18(29)8-6-17)28(38)33(13-3-2-4-25(35)36)24-12-10-20(31)15-22(24)27(34)37/h5-12,14-16,26H,2-4,13,32H2,1H3,(H,35,36)/t16-,26+/s2
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n/an/a 250n/an/an/an/a7.523



Johnson & Johnson Pharmaceutical



Assay Description
Test compound was incubated for 15 minutes with 30 nM peptide fluorescein-FMDYWEGLN (Fl 9mer) and 120 nM (glycine-HDM2 17-125) in assay buffer. The p...


Bioorg Med Chem Lett 16: 3463-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.009
BindingDB Entry DOI: 10.7270/Q23F4MZJ
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31288
PNG
(1,4-benzodiazepine-2,5-dione scaffold, 2 | BMCL163...)
Show SMILES C[C@@H](N1[C@@H](c2ccc(Cl)cc2)C(=O)N(CCCCC(O)=O)c2ccc(I)cc2C1=O)c1ccc(Cl)cc1N
Show InChI InChI=1/C28H26Cl2IN3O4/c1-16(21-11-9-19(30)14-23(21)32)34-26(17-5-7-18(29)8-6-17)28(38)33(13-3-2-4-25(35)36)24-12-10-20(31)15-22(24)27(34)37/h5-12,14-16,26H,2-4,13,32H2,1H3,(H,35,36)/t16-,26+/s2
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n/an/a 250n/an/an/an/a7.423



Johnson & Johnson Pharmaceutical



Assay Description
Test compound was incubated for 15 minutes with 30 nM peptide fluorescein-FMDYWEGLN (Fl 9mer) and 120 nM (glycine-HDM2 17-125) in assay buffer. The p...


Bioorg Med Chem Lett 16: 3115-20 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.067
BindingDB Entry DOI: 10.7270/Q2ZP44F6
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
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31293
PNG
(1,4-benzodiazepine-2,5-dione scaffold, 22 | BMCL16...)
Show SMILES C[C@@H](N1[C@@H](c2ccc(Cl)cc2)C(=O)N(CCN2CCOCC2)c2ccc(I)cc2C1=O)c1ccc(Cl)cc1N
Show InChI InChI=1/C29H29Cl2IN4O3/c1-18(23-8-6-21(31)16-25(23)33)36-27(19-2-4-20(30)5-3-19)29(38)35(11-10-34-12-14-39-15-13-34)26-9-7-22(32)17-24(26)28(36)37/h2-9,16-18,27H,10-15,33H2,1H3/t18-,27+/s2
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n/an/a 367n/an/an/an/a7.423



Johnson & Johnson Pharmaceutical



Assay Description
Test compound was incubated for 15 minutes with 30 nM peptide fluorescein-FMDYWEGLN (Fl 9mer) and 120 nM (glycine-HDM2 17-125) in assay buffer. The p...


Bioorg Med Chem Lett 16: 3115-20 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.067
BindingDB Entry DOI: 10.7270/Q2ZP44F6
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31289
PNG
(1,4-benzodiazepine-2,5-dione scaffold, 21 | BMCL16...)
Show SMILES COCCOCCN1c2ccc(I)cc2C(=O)N([C@H](C)c2ccc(Cl)cc2N)[C@@H](c2ccc(Cl)cc2)C1=O
Show InChI InChI=1/C28H28Cl2IN3O4/c1-17(22-9-7-20(30)15-24(22)32)34-26(18-3-5-19(29)6-4-18)28(36)33(11-12-38-14-13-37-2)25-10-8-21(31)16-23(25)27(34)35/h3-10,15-17,26H,11-14,32H2,1-2H3/t17-,26+/s2
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n/an/a 394n/an/an/an/a7.423



Johnson & Johnson Pharmaceutical



Assay Description
Test compound was incubated for 15 minutes with 30 nM peptide fluorescein-FMDYWEGLN (Fl 9mer) and 120 nM (glycine-HDM2 17-125) in assay buffer. The p...


Bioorg Med Chem Lett 16: 3115-20 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.067
BindingDB Entry DOI: 10.7270/Q2ZP44F6
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31285
PNG
(BMCL163310 Compound 1 | CHEMBL361103 | benzodiazep...)
Show SMILES OC(=O)[C@@H](N1[C@@H](c2ccc(Cl)cc2)C(=O)Nc2ccc(I)cc2C1=O)c1ccc(Cl)cc1
Show InChI InChI=1/C23H15Cl2IN2O4/c24-14-5-1-12(2-6-14)19-21(29)27-18-10-9-16(26)11-17(18)22(30)28(19)20(23(31)32)13-3-7-15(25)8-4-13/h1-11,19-20H,(H,27,29)(H,31,32)/t19-,20-/s2
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n/an/a 420n/an/an/an/a7.523



Johnson & Johnson Pharmaceutical



Assay Description
Test compound was incubated for 15 minutes with 30 nM peptide fluorescein-FMDYWEGLN (Fl 9mer) and 120 nM (glycine-HDM2 17-125) in assay buffer. The p...


Bioorg Med Chem Lett 16: 3310-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.055
BindingDB Entry DOI: 10.7270/Q2TX3CP1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31328
PNG
(1,4-benzodiazepine-2,5-dione antagonist, 13 | Race...)
Show SMILES OC(=O)CCCCN1c2ccc(I)cc2C(=O)N([C@H](C(O)=O)c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)C1=O
Show InChI InChI=1/C28H23Cl2IN2O6/c29-18-8-4-16(5-9-18)24-27(37)32(14-2-1-3-23(34)35)22-13-12-20(31)15-21(22)26(36)33(24)25(28(38)39)17-6-10-19(30)11-7-17/h4-13,15,24-25H,1-3,14H2,(H,34,35)(H,38,39)/t24-,25-/s2
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n/an/a 510n/an/an/an/a7.523



Johnson & Johnson Pharmaceutical



Assay Description
Test compound was incubated for 15 minutes with 30 nM peptide fluorescein-FMDYWEGLN (Fl 9mer) and 120 nM (glycine-HDM2 17-125) in assay buffer. The p...


Bioorg Med Chem Lett 16: 3310-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.055
BindingDB Entry DOI: 10.7270/Q2TX3CP1
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31318
PNG
(1,4-benzodiazepine-2,5-dione antagonist, 2 | Racem...)
Show SMILES OC(=O)C[C@@H](N1[C@@H](c2ccc(Cl)cc2)C(=O)Nc2ccc(I)cc2C1=O)c1ccc(Cl)cc1
Show InChI InChI=1/C24H17Cl2IN2O4/c25-15-5-1-13(2-6-15)20(12-21(30)31)29-22(14-3-7-16(26)8-4-14)23(32)28-19-10-9-17(27)11-18(19)24(29)33/h1-11,20,22H,12H2,(H,28,32)(H,30,31)/t20-,22+/s2
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n/an/a 540n/an/an/an/a7.523



Johnson & Johnson Pharmaceutical



Assay Description
Test compound was incubated for 15 minutes with 30 nM peptide fluorescein-FMDYWEGLN (Fl 9mer) and 120 nM (glycine-HDM2 17-125) in assay buffer. The p...


Bioorg Med Chem Lett 16: 3310-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.055
BindingDB Entry DOI: 10.7270/Q2TX3CP1
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31314
PNG
(1,4-benzodiazepine-2,5-dione, 12k)
Show SMILES C[C@@H](N1[C@@H](c2ccc(Cl)cc2)C(=O)N(CCCN2CCN(C)CC2)c2ccc(I)cc2C1=O)c1ccc(Cl)cc1N
Show InChI InChI=1/C31H34Cl2IN5O2/c1-20(25-10-8-23(33)18-27(25)35)39-29(21-4-6-22(32)7-5-21)31(41)38(13-3-12-37-16-14-36(2)15-17-37)28-11-9-24(34)19-26(28)30(39)40/h4-11,18-20,29H,3,12-17,35H2,1-2H3/t20-,29+/s2
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n/an/a 546n/an/an/an/a7.423



Johnson & Johnson Pharmaceutical



Assay Description
Test compound was incubated for 15 minutes with 30 nM peptide fluorescein-FMDYWEGLN (Fl 9mer) and 120 nM (glycine-HDM2 17-125) in assay buffer. The p...


Bioorg Med Chem Lett 16: 3115-20 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.067
BindingDB Entry DOI: 10.7270/Q2ZP44F6
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
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31289
PNG
(1,4-benzodiazepine-2,5-dione scaffold, 21 | BMCL16...)
Show SMILES COCCOCCN1c2ccc(I)cc2C(=O)N([C@H](C)c2ccc(Cl)cc2N)[C@@H](c2ccc(Cl)cc2)C1=O
Show InChI InChI=1/C28H28Cl2IN3O4/c1-17(22-9-7-20(30)15-24(22)32)34-26(18-3-5-19(29)6-4-18)28(36)33(11-12-38-14-13-37-2)25-10-8-21(31)16-23(25)27(34)35/h3-10,15-17,26H,11-14,32H2,1-2H3/t17-,26+/s2
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n/an/a 700n/an/an/an/a7.523



Johnson & Johnson Pharmaceutical



Assay Description
Test compound was incubated for 15 minutes with 30 nM peptide fluorescein-FMDYWEGLN (Fl 9mer) and 120 nM (glycine-HDM2 17-125) in assay buffer. The p...


Bioorg Med Chem Lett 16: 3463-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.009
BindingDB Entry DOI: 10.7270/Q23F4MZJ
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31305
PNG
(1,4-benzodiazepine-2,5-dione, 12b | BMCL163310 Com...)
Show SMILES C[C@@H](N1[C@@H](c2ccc(Cl)cc2)C(=O)N(CCCCC(O)=O)c2ccc(I)cc2C1=O)c1ccc(Cl)cc1
Show InChI InChI=1/C28H25Cl2IN2O4/c1-17(18-5-9-20(29)10-6-18)33-26(19-7-11-21(30)12-8-19)28(37)32(15-3-2-4-25(34)35)24-14-13-22(31)16-23(24)27(33)36/h5-14,16-17,26H,2-4,15H2,1H3,(H,34,35)/t17-,26+/s2
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n/an/a 700n/an/an/an/a7.523



Johnson & Johnson Pharmaceutical



Assay Description
Test compound was incubated for 15 minutes with 30 nM peptide fluorescein-FMDYWEGLN (Fl 9mer) and 120 nM (glycine-HDM2 17-125) in assay buffer. The p...


Bioorg Med Chem Lett 16: 3310-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.055
BindingDB Entry DOI: 10.7270/Q2TX3CP1
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31338
PNG
(1,4-benzodiazepine-2,5-dione antagonist, 23)
Show SMILES C[C@@H](N1[C@@H](c2ccc(Cl)cc2)C(=O)N(CCCCC(O)=O)c2ccc(cc2C1=O)C#C)c1ccc(Cl)cc1
Show InChI InChI=1/C30H26Cl2N2O4/c1-3-20-7-16-26-25(18-20)29(37)34(19(2)21-8-12-23(31)13-9-21)28(22-10-14-24(32)15-11-22)30(38)33(26)17-5-4-6-27(35)36/h1,7-16,18-19,28H,4-6,17H2,2H3,(H,35,36)/t19-,28+/s2
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n/an/a 710n/an/an/an/a7.523



Johnson & Johnson Pharmaceutical



Assay Description
Test compound was incubated for 15 minutes with 30 nM peptide fluorescein-FMDYWEGLN (Fl 9mer) and 120 nM (glycine-HDM2 17-125) in assay buffer. The p...


Bioorg Med Chem Lett 16: 3310-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.055
BindingDB Entry DOI: 10.7270/Q2TX3CP1
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31313
PNG
(1,4-benzodiazepine-2,5-dione, 12j)
Show SMILES CC#Cc1ccc2N(CCN3CCOCC3)C(=O)[C@@H](N([C@H](C)c3ccc(Cl)cc3N)C(=O)c2c1)c1ccc(Cl)cc1
Show InChI InChI=1/C32H32Cl2N4O3/c1-3-4-22-5-12-29-27(19-22)31(39)38(21(2)26-11-10-25(34)20-28(26)35)30(23-6-8-24(33)9-7-23)32(40)37(29)14-13-36-15-17-41-18-16-36/h5-12,19-21,30H,13-18,35H2,1-2H3/t21-,30+/s2
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n/an/a 787n/an/an/an/a7.423



Johnson & Johnson Pharmaceutical



Assay Description
Test compound was incubated for 15 minutes with 30 nM peptide fluorescein-FMDYWEGLN (Fl 9mer) and 120 nM (glycine-HDM2 17-125) in assay buffer. The p...


Bioorg Med Chem Lett 16: 3115-20 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.067
BindingDB Entry DOI: 10.7270/Q2ZP44F6
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31293
PNG
(1,4-benzodiazepine-2,5-dione scaffold, 22 | BMCL16...)
Show SMILES C[C@@H](N1[C@@H](c2ccc(Cl)cc2)C(=O)N(CCN2CCOCC2)c2ccc(I)cc2C1=O)c1ccc(Cl)cc1N
Show InChI InChI=1/C29H29Cl2IN4O3/c1-18(23-8-6-21(31)16-25(23)33)36-27(19-2-4-20(30)5-3-19)29(38)35(11-10-34-12-14-39-15-13-34)26-9-7-22(32)17-24(26)28(36)37/h2-9,16-18,27H,10-15,33H2,1H3/t18-,27+/s2
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n/an/a 790n/an/an/an/a7.523



Johnson & Johnson Pharmaceutical



Assay Description
Test compound was incubated for 15 minutes with 30 nM peptide fluorescein-FMDYWEGLN (Fl 9mer) and 120 nM (glycine-HDM2 17-125) in assay buffer. The p...


Bioorg Med Chem Lett 16: 3463-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.009
BindingDB Entry DOI: 10.7270/Q23F4MZJ
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31287
PNG
(1,4-benzodiazepine-2,5-dione scaffold, 52)
Show SMILES Nc1cc(Cl)ccc1CN1[C@@H](c2ccc(Cl)cc2)C(=O)N(CCCCC(O)=O)c2ccc(I)cc2C1=O
Show InChI InChI=1/C27H24Cl2IN3O4/c28-18-7-4-16(5-8-18)25-27(37)32(12-2-1-3-24(34)35)23-11-10-20(30)14-21(23)26(36)33(25)15-17-6-9-19(29)13-22(17)31/h4-11,13-14,25H,1-3,12,15,31H2,(H,34,35)/t25-/s2
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n/an/a 810n/an/an/an/a7.523



Johnson & Johnson Pharmaceutical



Assay Description
Test compound was incubated for 15 minutes with 30 nM peptide fluorescein-FMDYWEGLN (Fl 9mer) and 120 nM (glycine-HDM2 17-125) in assay buffer. The p...


Bioorg Med Chem Lett 16: 3463-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.009
BindingDB Entry DOI: 10.7270/Q23F4MZJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM14206
PNG
(N-cyclopentyl-3-(2-{[3-(4-methylpiperazin-1-yl)phe...)
Show SMILES CN1CCN(CC1)c1cccc(Nc2ncc3ccn(-c4cccc(c4)C(=O)NC4CCCC4)c3n2)c1
Show InChI InChI=1S/C29H33N7O/c1-34-14-16-35(17-15-34)25-10-5-9-24(19-25)32-29-30-20-22-12-13-36(27(22)33-29)26-11-4-6-21(18-26)28(37)31-23-7-2-3-8-23/h4-6,9-13,18-20,23H,2-3,7-8,14-17H2,1H3,(H,31,37)(H,30,32,33)
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n/an/a 820n/an/an/an/a7.522



Johnson & Johnson Pharmaceutical



Assay Description
The compounds were tested for their ability to inhibit the phosphorylation of serine 10 of histone-H3 by purified recombinant murine Aurora-A enzyme....


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
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31320
PNG
(1,4-benzodiazepine-2,5-dione antagonist, 4 | Racem...)
Show SMILES OC(=O)CCNC(=O)[C@@H](N1[C@@H](c2ccc(Cl)cc2)C(=O)Nc2ccc(I)cc2C1=O)c1ccc(Cl)cc1
Show InChI InChI=1/C26H20Cl2IN3O5/c27-16-5-1-14(2-6-16)22(24(35)30-12-11-21(33)34)32-23(15-3-7-17(28)8-4-15)25(36)31-20-10-9-18(29)13-19(20)26(32)37/h1-10,13,22-23H,11-12H2,(H,30,35)(H,31,36)(H,33,34)/t22-,23-/s2
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n/an/a 850n/an/an/an/a7.523



Johnson & Johnson Pharmaceutical



Assay Description
Test compound was incubated for 15 minutes with 30 nM peptide fluorescein-FMDYWEGLN (Fl 9mer) and 120 nM (glycine-HDM2 17-125) in assay buffer. The p...


Bioorg Med Chem Lett 16: 3310-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.055
BindingDB Entry DOI: 10.7270/Q2TX3CP1
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31305
PNG
(1,4-benzodiazepine-2,5-dione, 12b | BMCL163310 Com...)
Show SMILES C[C@@H](N1[C@@H](c2ccc(Cl)cc2)C(=O)N(CCCCC(O)=O)c2ccc(I)cc2C1=O)c1ccc(Cl)cc1
Show InChI InChI=1/C28H25Cl2IN2O4/c1-17(18-5-9-20(29)10-6-18)33-26(19-7-11-21(30)12-8-19)28(37)32(15-3-2-4-25(34)35)24-14-13-22(31)16-23(24)27(33)36/h5-14,16-17,26H,2-4,15H2,1H3,(H,34,35)/t17-,26+/s2
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n/an/a 856n/an/an/an/a7.423



Johnson & Johnson Pharmaceutical



Assay Description
Test compound was incubated for 15 minutes with 30 nM peptide fluorescein-FMDYWEGLN (Fl 9mer) and 120 nM (glycine-HDM2 17-125) in assay buffer. The p...


Bioorg Med Chem Lett 16: 3115-20 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.067
BindingDB Entry DOI: 10.7270/Q2ZP44F6
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31321
PNG
(1,4-benzodiazepine-2,5-dione antagonist, 5 | Racem...)
Show SMILES OC(=O)CCCCNC(=O)[C@@H](N1[C@@H](c2ccc(Cl)cc2)C(=O)Nc2ccc(I)cc2C1=O)c1ccc(Cl)cc1
Show InChI InChI=1/C28H24Cl2IN3O5/c29-18-8-4-16(5-9-18)24(26(37)32-14-2-1-3-23(35)36)34-25(17-6-10-19(30)11-7-17)27(38)33-22-13-12-20(31)15-21(22)28(34)39/h4-13,15,24-25H,1-3,14H2,(H,32,37)(H,33,38)(H,35,36)/t24-,25-/s2
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n/an/a 870n/an/an/an/a7.523



Johnson & Johnson Pharmaceutical



Assay Description
Test compound was incubated for 15 minutes with 30 nM peptide fluorescein-FMDYWEGLN (Fl 9mer) and 120 nM (glycine-HDM2 17-125) in assay buffer. The p...


Bioorg Med Chem Lett 16: 3310-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.055
BindingDB Entry DOI: 10.7270/Q2TX3CP1
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31336
PNG
(1,4-benzodiazepine-2,5-dione antagonist, 21)
Show SMILES C[C@@H](N1[C@@H](c2ccc(cc2)C(F)(F)F)C(=O)N(CCCCC(O)=O)c2ccc(I)cc2C1=O)c1ccc(Cl)cc1
Show InChI InChI=1/C29H25ClF3IN2O4/c1-17(18-7-11-21(30)12-8-18)36-26(19-5-9-20(10-6-19)29(31,32)33)28(40)35(15-3-2-4-25(37)38)24-14-13-22(34)16-23(24)27(36)39/h5-14,16-17,26H,2-4,15H2,1H3,(H,37,38)/t17-,26+/s2
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n/an/a 980n/an/an/an/a7.523



Johnson & Johnson Pharmaceutical



Assay Description
Test compound was incubated for 15 minutes with 30 nM peptide fluorescein-FMDYWEGLN (Fl 9mer) and 120 nM (glycine-HDM2 17-125) in assay buffer. The p...


Bioorg Med Chem Lett 16: 3310-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.055
BindingDB Entry DOI: 10.7270/Q2TX3CP1
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
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