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PDB code 4OCC

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 5 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))
BDBM50007639
PNG
(CHEMBL3233130)
Show SMILES CC[C@@H](CS(=O)(=O)C(C)(C)C)N1[C@@H]([C@H](O[C@H](CC(O)=O)C1=O)c1cccc(Cl)c1)c1ccc(Cl)cc1
Show InChI InChI=1S/C26H31Cl2NO6S/c1-5-20(15-36(33,34)26(2,3)4)29-23(16-9-11-18(27)12-10-16)24(17-7-6-8-19(28)13-17)35-21(25(29)32)14-22(30)31/h6-13,20-21,23-24H,5,14-15H2,1-4H3,(H,30,31)/t20-,21+,23+,24+/m0/s1
PDB
MMDB

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PDB
Article
PubMed
n/an/a 0.5n/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: 2472-88 (2014)


Article DOI: 10.1021/jm401767k
BindingDB Entry DOI: 10.7270/Q2C24XZZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
E3 ubiquitin-protein ligase Mdm2

  (95/95 = 100%)
(Homo sapiens (human))
BDBM50007639
PNG
(CHEMBL3233130)
Show SMILES CC[C@@H](CS(=O)(=O)C(C)(C)C)N1[C@@H]([C@H](O[C@H](CC(O)=O)C1=O)c1cccc(Cl)c1)c1ccc(Cl)cc1
Show InChI InChI=1S/C26H31Cl2NO6S/c1-5-20(15-36(33,34)26(2,3)4)29-23(16-9-11-18(27)12-10-16)24(17-7-6-8-19(28)13-17)35-21(25(29)32)14-22(30)31/h6-13,20-21,23-24H,5,14-15H2,1-4H3,(H,30,31)/t20-,21+,23+,24+/m0/s1
PDB
MMDB

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PC cid
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Article
PubMed
n/an/a 2n/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)


Article DOI: 10.1021/jm401911v
BindingDB Entry DOI: 10.7270/Q2862J0J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
E3 ubiquitin-protein ligase Mdm2

  (95/95 = 100%)
(Homo sapiens (human))
BDBM50007639
PNG
(CHEMBL3233130)
Show SMILES CC[C@@H](CS(=O)(=O)C(C)(C)C)N1[C@@H]([C@H](O[C@H](CC(O)=O)C1=O)c1cccc(Cl)c1)c1ccc(Cl)cc1
Show InChI InChI=1S/C26H31Cl2NO6S/c1-5-20(15-36(33,34)26(2,3)4)29-23(16-9-11-18(27)12-10-16)24(17-7-6-8-19(28)13-17)35-21(25(29)32)14-22(30)31/h6-13,20-21,23-24H,5,14-15H2,1-4H3,(H,30,31)/t20-,21+,23+,24+/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
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PC cid
PC sid
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PDB
Article
PubMed
n/an/a 2n/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: 2472-88 (2014)


Article DOI: 10.1021/jm401767k
BindingDB Entry DOI: 10.7270/Q2C24XZZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
E3 ubiquitin-protein ligase Mdm2

  (95/95 = 100%)
(Homo sapiens (human))
BDBM50007639
PNG
(CHEMBL3233130)
Show SMILES CC[C@@H](CS(=O)(=O)C(C)(C)C)N1[C@@H]([C@H](O[C@H](CC(O)=O)C1=O)c1cccc(Cl)c1)c1ccc(Cl)cc1
Show InChI InChI=1S/C26H31Cl2NO6S/c1-5-20(15-36(33,34)26(2,3)4)29-23(16-9-11-18(27)12-10-16)24(17-7-6-8-19(28)13-17)35-21(25(29)32)14-22(30)31/h6-13,20-21,23-24H,5,14-15H2,1-4H3,(H,30,31)/t20-,21+,23+,24+/m0/s1
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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CHEMBL
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 240n/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)


Article DOI: 10.1021/jm401767k
BindingDB Entry DOI: 10.7270/Q2C24XZZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
E3 ubiquitin-protein ligase Mdm2

  (95/95 = 100%)
(Homo sapiens (human))
BDBM50007639
PNG
(CHEMBL3233130)
Show SMILES CC[C@@H](CS(=O)(=O)C(C)(C)C)N1[C@@H]([C@H](O[C@H](CC(O)=O)C1=O)c1cccc(Cl)c1)c1ccc(Cl)cc1
Show InChI InChI=1S/C26H31Cl2NO6S/c1-5-20(15-36(33,34)26(2,3)4)29-23(16-9-11-18(27)12-10-16)24(17-7-6-8-19(28)13-17)35-21(25(29)32)14-22(30)31/h6-13,20-21,23-24H,5,14-15H2,1-4H3,(H,30,31)/t20-,21+,23+,24+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/an/a 0.392n/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)


Article DOI: 10.1021/jm401767k
BindingDB Entry DOI: 10.7270/Q2C24XZZ
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