< Back to small molecule database

BDBM215102

E3L009592
Internal ID: BDB009592
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009592/BDB009592.sdf
Basic Properties
Compound ID
E3L009592
Internal ID
BDB009592
Molecular formula
C26H30Cl2N2O6S
Molecular weight
569.507000
Exact mass
568.120163
XLogP
4.4744
TPSA
109.8500
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
37 / 3
Activity summary
IC50 unknown 130.00000000 nM
2 activity record(s) imported
InChIKey
WNBBVECZJSTNKH-UWSZBUKDSA-N
SMILES
CCOC(=O)[C@H](CC)N1C(=O)[C@@H](CC(=O)NS(C)(=O)=O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM215102 (preferred) (S)-Ethyl 2-((2S,3R,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-(2-(methylsulfonamido)-2-oxoethyl)-6-oxopiperidin-1-yl)butanoate (source_name) BDBM215102 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM215102 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215102 Open - 10.7270/Q20P1232; 10.7270/Q29022M2
PubChem CID86660718 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)[C@H](CC)N1C(=O)[C@@H](CC(=O)NS(C)(=O)=O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009592/BDB009592.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009592/BDB009592.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009592/BDB009592.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009592/BDB009592.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009592/BDB009592.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215102 IC50 130 nM Moderate DOI: 10.7270/Q29022M2 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215102 IC50 130 nM Moderate DOI: 10.7270/Q20P1232 1