< Back to small molecule database

BDBM215093

E3L009583
Internal ID: BDB009583
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009583/BDB009583.sdf
Basic Properties
Compound ID
E3L009583
Internal ID
BDB009583
Molecular formula
C23H25Cl2NO3
Molecular weight
434.363000
Exact mass
433.121149
XLogP
5.7975
TPSA
57.6100
HBA / HBD
2 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 450.00000000 nM
2 activity record(s) imported
InChIKey
YEAPGJSVRMQRRT-PQBSNVOHSA-N
SMILES
CC(C)CN1C(=O)[C@H](CC(=O)O)CC(c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM215093 (preferred) 2-[(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(2-methylpropyl)-2-oxopiperidin-3-yl]acetic acid (source_name) BDBM215093 (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:BDBM215093 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215093 Open - 10.7270/Q20P1232; 10.7270/Q29022M2
PubChem CID117656716 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CN1C(=O)[C@H](CC(=O)O)CC(c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009583/BDB009583.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009583/BDB009583.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009583/BDB009583.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009583/BDB009583.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009583/BDB009583.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215093 IC50 450 nM Moderate DOI: 10.7270/Q20P1232 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215093 IC50 450 nM Moderate DOI: 10.7270/Q29022M2 1