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PubMed code 22524527

Compile data set for download or QSAR
Found 13 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
Cellular tumor antigen p53


(Homo sapiens (Human))		BDBM50388626
PNG
(CHEMBL2059435 | US9296736, 152 | US9593129, Exampl...)
Show SMILES CC[C@@H]([C@H](C)O)N1[C@@H]([C@H](C[C@](C)(CC(O)=O)C1=O)c1cccc(Cl)c1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C25H29Cl2NO4/c1-4-21(15(2)29)28-23(16-8-10-18(26)11-9-16)20(17-6-5-7-19(27)12-17)13-25(3,24(28)32)14-22(30)31/h5-12,15,20-21,23,29H,4,13-14H2,1-3H3,(H,30,31)/t15-,20+,21-,23+,25+/m0/s1
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n/an/a 760n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Activity at p53 in human SJSA1 cells assessed as induction of p21 mRNA expression after 7 hrs by qRT-PCR analysis in presence of 10% human serum

J Med Chem 55: 4936-54 (2012)


Article DOI: 10.1021/jm300354j
BindingDB Entry DOI: 10.7270/Q2S75HGJ
More data for this
Ligand-Target Pair
Cellular tumor antigen p53


(Homo sapiens (Human))		BDBM50397771
PNG
(CHEMBL2059300 | US9593129, Example 67)
Show SMILES CC[C@H](N1[C@@H]([C@H](C[C@](C)(CC(O)=O)C1=O)c1cccc(Cl)c1)c1ccc(Cl)cc1)C(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C28H33Cl2NO5/c1-6-22(25(34)36-27(2,3)4)31-24(17-10-12-19(29)13-11-17)21(18-8-7-9-20(30)14-18)15-28(5,26(31)35)16-23(32)33/h7-14,21-22,24H,6,15-16H2,1-5H3,(H,32,33)/t21-,22+,24-,28-/m1/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Activity at p53 in human HCT116 cells expressing wild type p53 assessed as induction of p21 mRNA expression after 7 hrs by RT-PCR analysis

J Med Chem 55: 4936-54 (2012)


Article DOI: 10.1021/jm300354j
BindingDB Entry DOI: 10.7270/Q2S75HGJ
More data for this
Ligand-Target Pair
Cellular tumor antigen p53


(Homo sapiens (Human))		BDBM50397772
PNG
(CHEMBL2177191 | US9296736, 185 | US9593129, Exampl...)
Show SMILES CC[C@@H](CO)N1[C@@H]([C@H](C[C@](C)(CC(O)=O)C1=O)c1cccc(Cl)c1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C24H27Cl2NO4/c1-3-19(14-28)27-22(15-7-9-17(25)10-8-15)20(16-5-4-6-18(26)11-16)12-24(2,23(27)31)13-21(29)30/h4-11,19-20,22,28H,3,12-14H2,1-2H3,(H,29,30)/t19-,20+,22+,24+/m0/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Activity at p53 in human SJSA1 cells assessed as induction of p21 mRNA expression after 7 hrs by qRT-PCR analysis in presence of 10% human serum

J Med Chem 55: 4936-54 (2012)


Article DOI: 10.1021/jm300354j
BindingDB Entry DOI: 10.7270/Q2S75HGJ
More data for this
Ligand-Target Pair
Cellular tumor antigen p53


(Homo sapiens (Human))		BDBM50397774
PNG
(CHEMBL2177189 | US9296736, 128)
Show SMILES CC[C@H](N1[C@@H]([C@H](C[C@](C)(Cc2nnn[nH]2)C1=O)c1cccc(Cl)c1)c1ccc(Cl)cc1)C(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C28H33Cl2N5O3/c1-6-22(25(36)38-27(2,3)4)35-24(17-10-12-19(29)13-11-17)21(18-8-7-9-20(30)14-18)15-28(5,26(35)37)16-23-31-33-34-32-23/h7-14,21-22,24H,6,15-16H2,1-5H3,(H,31,32,33,34)/t21-,22+,24-,28-/m1/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Activity at p53 in human SJSA1 cells assessed as induction of p21 mRNA expression after 7 hrs by qRT-PCR analysis in presence of 10% human serum

J Med Chem 55: 4936-54 (2012)


Article DOI: 10.1021/jm300354j
BindingDB Entry DOI: 10.7270/Q2S75HGJ
More data for this
Ligand-Target Pair
Cellular tumor antigen p53


(Homo sapiens (Human))		BDBM50397771
PNG
(CHEMBL2059300 | US9593129, Example 67)
Show SMILES CC[C@H](N1[C@@H]([C@H](C[C@](C)(CC(O)=O)C1=O)c1cccc(Cl)c1)c1ccc(Cl)cc1)C(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C28H33Cl2NO5/c1-6-22(25(34)36-27(2,3)4)31-24(17-10-12-19(29)13-11-17)21(18-8-7-9-20(30)14-18)15-28(5,26(31)35)16-23(32)33/h7-14,21-22,24H,6,15-16H2,1-5H3,(H,32,33)/t21-,22+,24-,28-/m1/s1
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n/an/a 1.90E+3n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Activity at p53 in human SJSA1 cells assessed as induction of p21 mRNA expression after 7 hrs by qRT-PCR analysis in presence of 10% human serum

J Med Chem 55: 4936-54 (2012)


Article DOI: 10.1021/jm300354j
BindingDB Entry DOI: 10.7270/Q2S75HGJ
More data for this
Ligand-Target Pair
Cellular tumor antigen p53


(Homo sapiens (Human))		BDBM50397775
PNG
(CHEMBL2177188)
Show SMILES CC[C@H](N1[C@@H]([C@H](C[C@H](Cc2nnn[nH]2)C1=O)c1cccc(Cl)c1)c1ccc(Cl)cc1)C(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C27H31Cl2N5O3/c1-5-22(26(36)37-27(2,3)4)34-24(16-9-11-19(28)12-10-16)21(17-7-6-8-20(29)13-17)14-18(25(34)35)15-23-30-32-33-31-23/h6-13,18,21-22,24H,5,14-15H2,1-4H3,(H,30,31,32,33)/t18-,21-,22+,24-/m1/s1
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n/an/a 3.10E+3n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Activity at p53 in human SJSA1 cells assessed as induction of p21 mRNA expression after 7 hrs by qRT-PCR analysis in presence of 10% human serum

J Med Chem 55: 4936-54 (2012)


Article DOI: 10.1021/jm300354j
BindingDB Entry DOI: 10.7270/Q2S75HGJ
More data for this
Ligand-Target Pair
Cellular tumor antigen p53


(Homo sapiens (Human))		BDBM50397776
PNG
(CHEMBL2177187 | US9593129, Example 1)
Show SMILES CC[C@H](N1[C@@H]([C@H](C[C@H](CC(O)=O)C1=O)c1cccc(Cl)c1)c1ccc(Cl)cc1)C(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C27H31Cl2NO5/c1-5-22(26(34)35-27(2,3)4)30-24(16-9-11-19(28)12-10-16)21(17-7-6-8-20(29)13-17)14-18(25(30)33)15-23(31)32/h6-13,18,21-22,24H,5,14-15H2,1-4H3,(H,31,32)/t18-,21-,22+,24-/m1/s1
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n/an/a 4.30E+3n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Activity at p53 in human SJSA1 cells assessed as induction of p21 mRNA expression after 7 hrs by qRT-PCR analysis in presence of 10% human serum

J Med Chem 55: 4936-54 (2012)


Article DOI: 10.1021/jm300354j
BindingDB Entry DOI: 10.7270/Q2S75HGJ
More data for this
Ligand-Target Pair
Cellular tumor antigen p53


(Homo sapiens (Human))		BDBM50397773
PNG
(CHEMBL2177190)
Show SMILES CCC(CC)N1[C@@H]([C@H](C[C@](C)(CC(O)=O)C1=O)c1cccc(Cl)c1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C25H29Cl2NO3/c1-4-20(5-2)28-23(16-9-11-18(26)12-10-16)21(17-7-6-8-19(27)13-17)14-25(3,24(28)31)15-22(29)30/h6-13,20-21,23H,4-5,14-15H2,1-3H3,(H,29,30)/t21-,23-,25-/m1/s1
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n/an/a 5.50E+3n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Activity at p53 in human SJSA1 cells assessed as induction of p21 mRNA expression after 7 hrs by qRT-PCR analysis in presence of 10% human serum

J Med Chem 55: 4936-54 (2012)


Article DOI: 10.1021/jm300354j
BindingDB Entry DOI: 10.7270/Q2S75HGJ
More data for this
Ligand-Target Pair
Cellular tumor antigen p53


(Homo sapiens (Human))		BDBM50229787
PNG
((4S,5R)-Nutlin-3 | (rac)-(4,5-bis(4-chlorophenyl)-...)
Show SMILES COc1ccc(C2=N[C@H]([C@H](N2C(=O)N2CCNC(=O)C2)c2ccc(Cl)cc2)c2ccc(Cl)cc2)c(OC(C)C)c1 |t:6|
Show InChI InChI=1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)/t27-,28+/m0/s1
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n/an/a 7.10E+3n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Activity at p53 in human SJSA1 cells assessed as induction of p21 mRNA expression after 7 hrs by qRT-PCR analysis in presence of 10% human serum

J Med Chem 55: 4936-54 (2012)


Article DOI: 10.1021/jm300354j
BindingDB Entry DOI: 10.7270/Q2S75HGJ
More data for this
Ligand-Target Pair
Cellular tumor antigen p53


(Homo sapiens (Human))		BDBM50397777
PNG
(CHEMBL2177186 | US9593129, Example 3)
Show SMILES CCOC(=O)[C@H](CC)N1[C@@H]([C@H](C[C@H](CC(O)=O)C1=O)c1cccc(Cl)c1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C25H27Cl2NO5/c1-3-21(25(32)33-4-2)28-23(15-8-10-18(26)11-9-15)20(16-6-5-7-19(27)12-16)13-17(24(28)31)14-22(29)30/h5-12,17,20-21,23H,3-4,13-14H2,1-2H3,(H,29,30)/t17-,20-,21+,23-/m1/s1
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n/an/a 1.07E+4n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Activity at p53 in human SJSA1 cells assessed as induction of p21 mRNA expression after 7 hrs by qRT-PCR analysis in presence of 10% human serum

J Med Chem 55: 4936-54 (2012)


Article DOI: 10.1021/jm300354j
BindingDB Entry DOI: 10.7270/Q2S75HGJ
More data for this
Ligand-Target Pair
Cellular tumor antigen p53


(Homo sapiens (Human))		BDBM50397778
PNG
(CHEMBL2177813 | US9593129, Example 35)
Show SMILES OC(=O)C[C@H]1C[C@@H]([C@H](N(CC2CC2)C1=O)c1ccc(Cl)cc1)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C23H23Cl2NO3/c24-18-8-6-15(7-9-18)22-20(16-2-1-3-19(25)10-16)11-17(12-21(27)28)23(29)26(22)13-14-4-5-14/h1-3,6-10,14,17,20,22H,4-5,11-13H2,(H,27,28)/t17-,20-,22-/m1/s1
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n/an/a 3.44E+4n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Activity at p53 in human SJSA1 cells assessed as induction of p21 mRNA expression after 7 hrs by qRT-PCR analysis in presence of 10% human serum

J Med Chem 55: 4936-54 (2012)


Article DOI: 10.1021/jm300354j
BindingDB Entry DOI: 10.7270/Q2S75HGJ
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))		BDBM50388626
PNG
(CHEMBL2059435 | US9296736, 152 | US9593129, Exampl...)
Show SMILES CC[C@@H]([C@H](C)O)N1[C@@H]([C@H](C[C@](C)(CC(O)=O)C1=O)c1cccc(Cl)c1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C25H29Cl2NO4/c1-4-21(15(2)29)28-23(16-8-10-18(26)11-9-16)20(17-6-5-7-19(27)12-17)13-25(3,24(28)32)14-22(30)31/h5-12,15,20-21,23,29H,4,13-14H2,1-3H3,(H,30,31)/t15-,20+,21-,23+,25+/m0/s1
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n/an/an/a 0.400n/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human MDM2 by SPR analysis

J Med Chem 55: 4936-54 (2012)


Article DOI: 10.1021/jm300354j
BindingDB Entry DOI: 10.7270/Q2S75HGJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))		BDBM50397771
PNG
(CHEMBL2059300 | US9593129, Example 67)
Show SMILES CC[C@H](N1[C@@H]([C@H](C[C@](C)(CC(O)=O)C1=O)c1cccc(Cl)c1)c1ccc(Cl)cc1)C(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C28H33Cl2NO5/c1-6-22(25(34)36-27(2,3)4)31-24(17-10-12-19(29)13-11-17)21(18-8-7-9-20(30)14-18)15-28(5,26(31)35)16-23(32)33/h7-14,21-22,24H,6,15-16H2,1-5H3,(H,32,33)/t21-,22+,24-,28-/m1/s1
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n/an/an/a 1n/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human MDM2 by SPR analysis

J Med Chem 55: 4936-54 (2012)


Article DOI: 10.1021/jm300354j
BindingDB Entry DOI: 10.7270/Q2S75HGJ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%