< Back to small molecule database

BDBM215058

E3L009550
Internal ID: BDB009550
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009550/BDB009550.sdf
Basic Properties
Compound ID
E3L009550
Internal ID
BDB009550
Molecular formula
C27H31Cl2NO4
Molecular weight
504.454000
Exact mass
503.163014
XLogP
6.3467
TPSA
66.8400
HBA / HBD
3 / 1
Rotatable bonds
10
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
IVRFTZMAUZKFCT-REBPDDLASA-N
SMILES
CC[C@@H](COCC1CC1)N1C(=O)[C@@H](CC(=O)O)C[C@H](c2cccc(Cl)c2)C1c1ccc(Cl)cc1
Aliases
BDBM215058 (preferred) 2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(cyclopropylmethoxy)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid (source_name) BDBM215058 (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:BDBM215058 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215058 Open - 10.7270/Q29022M2
PubChem CID117656698 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](COCC1CC1)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/BDB009550/BDB009550.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009550/BDB009550.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009550/BDB009550.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009550/BDB009550.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009550/BDB009550.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215058 IC50 30 nM High DOI: 10.7270/Q29022M2 1