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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'E3 ubiquitin-protein ligase Mdm2' and Ligand = 'BDBM50434287'   
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))
BDBM50434287
PNG
(CHEMBL2386346)
Show SMILES CCOc1cc(ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@](C)(N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1)c1ccc(Cl)cc1)C(C)(C)C |r,t:10|
Show InChI InChI=1S/C38H48Cl2N4O4S/c1-8-48-33-26-29(36(2,3)4)14-19-32(33)34-41-37(5,27-10-15-30(39)16-11-27)38(6,28-12-17-31(40)18-13-28)44(34)35(45)43-23-21-42(22-24-43)20-9-25-49(7,46)47/h10-19,26H,8-9,20-25H2,1-7H3/t37-,38+/m0/s1
PDB
MMDB

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MCE
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Article
PubMed
n/an/a 18n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of interaction with p53 after 1 hr by HTRF assay


J Med Chem 56: 5979-83 (2014)


Article DOI: 10.1021/jm400487c
BindingDB Entry DOI: 10.7270/Q2V40WMK
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50434287
PNG
(CHEMBL2386346)
Show SMILES CCOc1cc(ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@](C)(N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1)c1ccc(Cl)cc1)C(C)(C)C |r,t:10|
Show InChI InChI=1S/C38H48Cl2N4O4S/c1-8-48-33-26-29(36(2,3)4)14-19-32(33)34-41-37(5,27-10-15-30(39)16-11-27)38(6,28-12-17-31(40)18-13-28)44(34)35(45)43-23-21-42(22-24-43)20-9-25-49(7,46)47/h10-19,26H,8-9,20-25H2,1-7H3/t37-,38+/m0/s1
PDB
MMDB

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n/an/a 18n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibition of N-terminal human recombinant MDM2 assessed as inhibition of protein interaction with p53 by HTRF assay


ACS Med Chem Lett 4: 466-9 (2013)


Article DOI: 10.1021/ml4000657
BindingDB Entry DOI: 10.7270/Q2JS9RTS
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50434287
PNG
(CHEMBL2386346)
Show SMILES CCOc1cc(ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@](C)(N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1)c1ccc(Cl)cc1)C(C)(C)C |r,t:10|
Show InChI InChI=1S/C38H48Cl2N4O4S/c1-8-48-33-26-29(36(2,3)4)14-19-32(33)34-41-37(5,27-10-15-30(39)16-11-27)38(6,28-12-17-31(40)18-13-28)44(34)35(45)43-23-21-42(22-24-43)20-9-25-49(7,46)47/h10-19,26H,8-9,20-25H2,1-7H3/t37-,38+/m0/s1
PDB
MMDB

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n/an/a 18n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of MDM2 (unknown origin) by HTRF assay


J Med Chem 63: 7957-7985 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01451
BindingDB Entry DOI: 10.7270/Q2QN6BBK
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50434287
PNG
(CHEMBL2386346)
Show SMILES CCOc1cc(ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@](C)(N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1)c1ccc(Cl)cc1)C(C)(C)C |r,t:10|
Show InChI InChI=1S/C38H48Cl2N4O4S/c1-8-48-33-26-29(36(2,3)4)14-19-32(33)34-41-37(5,27-10-15-30(39)16-11-27)38(6,28-12-17-31(40)18-13-28)44(34)35(45)43-23-21-42(22-24-43)20-9-25-49(7,46)47/h10-19,26H,8-9,20-25H2,1-7H3/t37-,38+/m0/s1
PDB
MMDB

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n/an/a 18n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00095
BindingDB Entry DOI: 10.7270/Q2V69PP3
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50434287
PNG
(CHEMBL2386346)
Show SMILES CCOc1cc(ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@](C)(N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1)c1ccc(Cl)cc1)C(C)(C)C |r,t:10|
Show InChI InChI=1S/C38H48Cl2N4O4S/c1-8-48-33-26-29(36(2,3)4)14-19-32(33)34-41-37(5,27-10-15-30(39)16-11-27)38(6,28-12-17-31(40)18-13-28)44(34)35(45)43-23-21-42(22-24-43)20-9-25-49(7,46)47/h10-19,26H,8-9,20-25H2,1-7H3/t37-,38+/m0/s1
PDB
MMDB

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MCE
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Article
PubMed
n/an/an/a 11n/an/an/an/an/a


TBA

Assay Description
Binding affinity to recombinant human GST-tagged HDM2


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01524
BindingDB Entry DOI: 10.7270/Q2Z03D1V
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50434287
PNG
(CHEMBL2386346)
Show SMILES CCOc1cc(ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@](C)(N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1)c1ccc(Cl)cc1)C(C)(C)C |r,t:10|
Show InChI InChI=1S/C38H48Cl2N4O4S/c1-8-48-33-26-29(36(2,3)4)14-19-32(33)34-41-37(5,27-10-15-30(39)16-11-27)38(6,28-12-17-31(40)18-13-28)44(34)35(45)43-23-21-42(22-24-43)20-9-25-49(7,46)47/h10-19,26H,8-9,20-25H2,1-7H3/t37-,38+/m0/s1
PDB
MMDB

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CHEMBL
MCE
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Article
PubMed
n/an/an/a 2.90n/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human MDM2 by by Surface Plasmon Resonace (SPR) spectroscopy binding assay


J Med Chem 57: 1454-72 (2014)


Article DOI: 10.1021/jm401753e
BindingDB Entry DOI: 10.7270/Q24M960Z
More data for this
Ligand-Target Pair