< Back to small molecule database

BDBM215444

E3L009924
Internal ID: BDB009924
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009924/BDB009924.sdf
Basic Properties
Compound ID
E3L009924
Internal ID
BDB009924
Molecular formula
C26H33Cl2NO4
Molecular weight
494.459000
Exact mass
493.178664
XLogP
4.9596
TPSA
81.0000
HBA / HBD
4 / 3
Rotatable bonds
8
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 371.00000000 nM
1 activity record(s) imported
InChIKey
KROAAONPLZABTR-YSILZPMOSA-N
SMILES
CC[C@@H]([C@H](C)O)N1C(=O)[C@@](C)(C[C@H](O)CO)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM215444 (preferred) (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[(2S)-2,3-dihydroxypropyl]-1-[(2S,3S)-2-hydroxypentan-3-yl]-3-methylpiperidin-2-one (source_name) BDBM215444 (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:BDBM215444 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215444 Open - 10.7270/Q29022M2
PubChem CID58573685 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H]([C@H](C)O)N1C(=O)[C@@](C)(C[C@H](O)CO)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/BDB009924/BDB009924.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009924/BDB009924.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009924/BDB009924.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009924/BDB009924.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009924/BDB009924.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215444 IC50 371 nM Moderate DOI: 10.7270/Q29022M2 1