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PDB code 4OAS

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 6 hits 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
E3 ubiquitin-protein ligase Mdm2

  (95/95 = 100%)
(Homo sapiens (human))
BDBM50448936
PNG
(CHEMBL3125527 | US9296736, 342)
Show SMILES CC[C@@H](CS(=O)(=O)C(C)(C)C)N1[C@@H]([C@H](C[C@](C)(CC(O)=O)C1=O)c1cccc(Cl)c1)c1ccc(Cl)cc1
Show InChI InChI=1S/C28H35Cl2NO5S/c1-6-22(17-37(35,36)27(2,3)4)31-25(18-10-12-20(29)13-11-18)23(19-8-7-9-21(30)14-19)15-28(5,26(31)34)16-24(32)33/h7-14,22-23,25H,6,15-17H2,1-5H3,(H,32,33)/t22-,23+,25+,28+/m0/s1
PDB
MMDB

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Article
PubMed
n/an/a 0.100n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum f...


J Med Chem 57: 2963-88 (2014)

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

  (95/95 = 100%)
(Homo sapiens (human))
BDBM50448936
PNG
(CHEMBL3125527 | US9296736, 342)
Show SMILES CC[C@@H](CS(=O)(=O)C(C)(C)C)N1[C@@H]([C@H](C[C@](C)(CC(O)=O)C1=O)c1cccc(Cl)c1)c1ccc(Cl)cc1
Show InChI InChI=1S/C28H35Cl2NO5S/c1-6-22(17-37(35,36)27(2,3)4)31-25(18-10-12-20(29)13-11-18)23(19-8-7-9-21(30)14-19)15-28(5,26(31)34)16-24(32)33/h7-14,22-23,25H,6,15-17H2,1-5H3,(H,32,33)/t22-,23+,25+,28+/m0/s1
PDB
MMDB

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Article
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n/an/a 0.100n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of interaction with human p53 after 1 hr by HTRF assay


J Med Chem 57: 1454-72 (2014)

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

  (95/95 = 100%)
(Homo sapiens (human))
BDBM50448936
PNG
(CHEMBL3125527 | US9296736, 342)
Show SMILES CC[C@@H](CS(=O)(=O)C(C)(C)C)N1[C@@H]([C@H](C[C@](C)(CC(O)=O)C1=O)c1cccc(Cl)c1)c1ccc(Cl)cc1
Show InChI InChI=1S/C28H35Cl2NO5S/c1-6-22(17-37(35,36)27(2,3)4)31-25(18-10-12-20(29)13-11-18)23(19-8-7-9-21(30)14-19)15-28(5,26(31)34)16-24(32)33/h7-14,22-23,25H,6,15-17H2,1-5H3,(H,32,33)/t22-,23+,25+,28+/m0/s1
PDB
MMDB

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Article
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n/an/a 1.10n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer ...


J Med Chem 57: 2963-88 (2014)

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

  (95/95 = 100%)
(Homo sapiens (human))
BDBM50448936
PNG
(CHEMBL3125527 | US9296736, 342)
Show SMILES CC[C@@H](CS(=O)(=O)C(C)(C)C)N1[C@@H]([C@H](C[C@](C)(CC(O)=O)C1=O)c1cccc(Cl)c1)c1ccc(Cl)cc1
Show InChI InChI=1S/C28H35Cl2NO5S/c1-6-22(17-37(35,36)27(2,3)4)31-25(18-10-12-20(29)13-11-18)23(19-8-7-9-21(30)14-19)15-28(5,26(31)34)16-24(32)33/h7-14,22-23,25H,6,15-17H2,1-5H3,(H,32,33)/t22-,23+,25+,28+/m0/s1
PDB
MMDB

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PDB
Article
PubMed
n/an/a 1.10n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of interaction with human p53 after 1 hr by HTRF assay in presence of 15% h...


J Med Chem 57: 1454-72 (2014)

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

  (95/95 = 100%)
(Homo sapiens (human))
BDBM50448936
PNG
(CHEMBL3125527 | US9296736, 342)
Show SMILES CC[C@@H](CS(=O)(=O)C(C)(C)C)N1[C@@H]([C@H](C[C@](C)(CC(O)=O)C1=O)c1cccc(Cl)c1)c1ccc(Cl)cc1
Show InChI InChI=1S/C28H35Cl2NO5S/c1-6-22(17-37(35,36)27(2,3)4)31-25(18-10-12-20(29)13-11-18)23(19-8-7-9-21(30)14-19)15-28(5,26(31)34)16-24(32)33/h7-14,22-23,25H,6,15-17H2,1-5H3,(H,32,33)/t22-,23+,25+,28+/m0/s1
PDB
MMDB

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



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to MDM2 in human SJSA1 cells assessed as upregulation of p21 mRNA expression after 7 hrs by qRT-PCR analysis in absence of human ser...


J Med Chem 57: 2472-88 (2014)

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

  (95/95 = 100%)
(Homo sapiens (human))
BDBM50448936
PNG
(CHEMBL3125527 | US9296736, 342)
Show SMILES CC[C@@H](CS(=O)(=O)C(C)(C)C)N1[C@@H]([C@H](C[C@](C)(CC(O)=O)C1=O)c1cccc(Cl)c1)c1ccc(Cl)cc1
Show InChI InChI=1S/C28H35Cl2NO5S/c1-6-22(17-37(35,36)27(2,3)4)31-25(18-10-12-20(29)13-11-18)23(19-8-7-9-21(30)14-19)15-28(5,26(31)34)16-24(32)33/h7-14,22-23,25H,6,15-17H2,1-5H3,(H,32,33)/t22-,23+,25+,28+/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
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PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/an/a 0.0360n/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli after 1 to 2 mins by surface plasmon resonance spectrosco...


J Med Chem 57: 2472-88 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output