< Back to small molecule database

BDBM50397777

E3L055054
Internal ID: BDB055054
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB055054/BDB055054.sdf
Basic Properties
Compound ID
E3L055054
Internal ID
BDB055054
Molecular formula
C25H27Cl2NO5
Molecular weight
492.399000
Exact mass
491.126628
XLogP
5.4832
TPSA
83.9100
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 10.00000000 nM
2 activity record(s) imported
InChIKey
JFUTVACYJYKVDU-PIBIMKELSA-N
SMILES
CCOC(=O)[C@H](CC)N1C(=O)[C@@H](CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM50397777 (preferred) 2-((3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-((S)-1-ethoxy-1-oxobutan-2-yl)-2-oxopiperidin-3-yl)acetic acid (source_name) BDBM50397777 (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:BDBM50397777 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50397777 Open - 10.7270/Q20P1232
PubChem CID56591304 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)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/BDB055054/BDB055054.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055054/BDB055054.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055054/BDB055054.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055054/BDB055054.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055054/BDB055054.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50397777 IC50 60 nM High DOI: 10.7270/Q20P1232 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50397777 IC50 10 nM Very high DOI: 10.7270/Q20P1232 1