< Back to small molecule database

BDBM215053

E3L009545
Internal ID: BDB009545
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009545/BDB009545.sdf
Basic Properties
Compound ID
E3L009545
Internal ID
BDB009545
Molecular formula
C27H31Cl2NO5
Molecular weight
520.453000
Exact mass
519.157928
XLogP
6.1193
TPSA
83.9100
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
35 / 3
Activity summary
IC50 unknown 190.00000000 nM
1 activity record(s) imported
InChIKey
WIDCHSXWMFEAAW-FHJFUUOBSA-N
SMILES
CCOC(=O)[C@H](CC(C)C)N1C(=O)[C@@H](CC(=O)O)C[C@H](c2cccc(Cl)c2)C1c1ccc(Cl)cc1
Aliases
BDBM215053 (preferred) 2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]-2-oxopiperidin-3-yl]acetic acid (source_name) BDBM215053 (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:BDBM215053 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215053 Open - 10.7270/Q29022M2
PubChem CID117656693 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)[C@H](CC(C)C)N1C(=O)[C@@H](CC(=O)O)C[C@H](c2cccc(Cl)c2)C1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009545/BDB009545.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009545/BDB009545.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009545/BDB009545.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009545/BDB009545.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009545/BDB009545.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215053 IC50 190 nM Moderate DOI: 10.7270/Q29022M2 1