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BDBM215067

E3L009559
Internal ID: BDB009559
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009559/BDB009559.sdf
Basic Properties
Compound ID
E3L009559
Internal ID
BDB009559
Molecular formula
C27H33Cl2NO5
Molecular weight
522.469000
Exact mass
521.173579
XLogP
5.7076
TPSA
87.0700
HBA / HBD
4 / 2
Rotatable bonds
10
Heavy atoms / rings
35 / 3
Activity summary
IC50 unknown 110.00000000 nM
1 activity record(s) imported
InChIKey
HXMZKAQCYSAEMJ-RBYQLPFLSA-N
SMILES
CC[C@@H](COCC(C)(C)O)N1C(=O)[C@H](CC(=O)O)C[C@H](c2cccc(Cl)c2)C1c1ccc(Cl)cc1
Aliases
BDBM215067 (preferred) 2-[(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(2-hydroxy-2-methylpropoxy)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid (source_name) BDBM215067 (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:BDBM215067 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215067 Open - 10.7270/Q29022M2
PubChem CID58573772 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](COCC(C)(C)O)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/BDB009559/BDB009559.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009559/BDB009559.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009559/BDB009559.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009559/BDB009559.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009559/BDB009559.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215067 IC50 110 nM Moderate DOI: 10.7270/Q29022M2 1