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Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with Target = 'E3 ubiquitin-protein ligase Mdm2' and Ligand = 'BDBM31197'   
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
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31197
PNG
(CHEMBL211045 | Nutlin-3 | med.21724, Compound 186)
Show SMILES COc1ccc(C2=NC(C(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)
PDB
MMDB

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30n/an/an/an/an/an/an/an/a



Jagiellonian University

Curated by ChEMBL


Assay Description
Inhibition of 5'--FAM-LTFEHYWAQLTS peptide binding to N-terminal domain human MDM2 (1 to 118 residues) expressed in Escherichia coli BL21(DE3) measur...


Eur J Med Chem 126: 384-407 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.029
BindingDB Entry DOI: 10.7270/Q2JQ1381
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31197
PNG
(CHEMBL211045 | Nutlin-3 | med.21724, Compound 186)
Show SMILES COc1ccc(C2=NC(C(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)
PDB
MMDB

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36 -42.2n/an/an/an/an/a7.523



University of Michigan



Assay Description
The dose-dependent binding experiments were carried out with serial dilutions of the tested compounds in DMSO. A 5 ul sample of the tested samples an...


J Med Chem 49: 3759-62 (2006)


Article DOI: 10.1021/jm060023+
BindingDB Entry DOI: 10.7270/Q20P0XCM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31197
PNG
(CHEMBL211045 | Nutlin-3 | med.21724, Compound 186)
Show SMILES COc1ccc(C2=NC(C(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)
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MMDB

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36 -42.2n/an/an/an/an/a7.523



University of Michigan



Assay Description
The dose-dependent binding experiments were carried out with serial dilutions of the tested compounds in DMSO. A 5 ul sample of the tested samples an...


J Med Chem 49: 3432-5 (2006)


Article DOI: 10.1021/jm051122a
BindingDB Entry DOI: 10.7270/Q24F1P3B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31197
PNG
(CHEMBL211045 | Nutlin-3 | med.21724, Compound 186)
Show SMILES COc1ccc(C2=NC(C(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)
PDB
MMDB

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280n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113359
BindingDB Entry DOI: 10.7270/Q20005VW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31197
PNG
(CHEMBL211045 | Nutlin-3 | med.21724, Compound 186)
Show SMILES COc1ccc(C2=NC(C(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)
PDB
MMDB

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n/an/a 105n/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Binding affinity to MDM2 in human U87MG cells assessed as inhibition of MDM2/p53 protein interaction after 10 mins by quantitative sandwich immuno as...


J Med Chem 59: 4526-38 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01767
BindingDB Entry DOI: 10.7270/Q2NV9M6P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31197
PNG
(CHEMBL211045 | Nutlin-3 | med.21724, Compound 186)
Show SMILES COc1ccc(C2=NC(C(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)
PDB
MMDB

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n/an/a 180n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged MDM2 binding to p53 by ELISA


Bioorg Med Chem Lett 22: 6338-42 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.086
BindingDB Entry DOI: 10.7270/Q2SX6F9R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31197
PNG
(CHEMBL211045 | Nutlin-3 | med.21724, Compound 186)
Show SMILES COc1ccc(C2=NC(C(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)
PDB
MMDB

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n/an/a 600n/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Binding affinity to human MDM2 expressed in Escherichia coli expression system by using (FITC)-labeled p53 peptide based fluorescence polarization co...


J Med Chem 63: 975-986 (2020)


Article DOI: 10.1021/acs.jmedchem.9b00993
BindingDB Entry DOI: 10.7270/Q2D79FPH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31197
PNG
(CHEMBL211045 | Nutlin-3 | med.21724, Compound 186)
Show SMILES COc1ccc(C2=NC(C(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)
PDB
MMDB

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n/an/an/a 263n/an/an/an/an/a


TBA

Assay Description
Histamine H1 receptor antagonistic activity in guinea pig ileum using fluorescence-labeled H1 as radioligand


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31197
PNG
(CHEMBL211045 | Nutlin-3 | med.21724, Compound 186)
Show SMILES COc1ccc(C2=NC(C(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)
PDB
MMDB

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n/an/an/a 240n/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Binding affinity to MDM2 (unknown origin) by fluorescence polarization assay


Eur J Med Chem 176: 92-104 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.018
BindingDB Entry DOI: 10.7270/Q2V12851
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)