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BDBM215059

E3L009551
Internal ID: BDB009551
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009551/BDB009551.sdf
Basic Properties
Compound ID
E3L009551
Internal ID
BDB009551
Molecular formula
C24H27Cl2NO4
Molecular weight
464.389000
Exact mass
463.131714
XLogP
5.5665
TPSA
66.8400
HBA / HBD
3 / 1
Rotatable bonds
8
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 70.00000000 nM
1 activity record(s) imported
InChIKey
CJQDECCTNLYNFJ-PIYGGUSASA-N
SMILES
CC[C@@H](COC)N1C(=O)[C@@H](CC(=O)O)C[C@H](c2cccc(Cl)c2)C1c1ccc(Cl)cc1
Aliases
BDBM215059 (preferred) 2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-methoxybutan-2-yl]-2-oxopiperidin-3-yl]acetic acid (source_name) BDBM215059 (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:BDBM215059 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215059 Open - 10.7270/Q29022M2
PubChem CID117656701 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](COC)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/BDB009551/BDB009551.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009551/BDB009551.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009551/BDB009551.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009551/BDB009551.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009551/BDB009551.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215059 IC50 70 nM High DOI: 10.7270/Q29022M2 1