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BDBM50513203

E3L058573
Internal ID: BDB058573
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB058573/BDB058573.sdf
Basic Properties
Compound ID
E3L058573
Internal ID
BDB058573
Molecular formula
C25H29Cl2NO4
Molecular weight
478.416000
Exact mass
477.147364
XLogP
5.6910
TPSA
77.8400
HBA / HBD
3 / 2
Rotatable bonds
7
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 1.10000000 nM
1 activity record(s) imported
InChIKey
YUALYRLIFVPOHL-LSMJRLOWSA-N
SMILES
CC[C@H]([C@@H](C)O)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM50513203 (preferred) 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2R,3R)-2-hydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (source_name) BDBM50513203 (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:BDBM50513203 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50513203 Open - 10.1016/j.ejmech.2019.05.018 PMID: 31100649
PubChem CID58573850 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)(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/BDB058573/BDB058573.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058573/BDB058573.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058573/BDB058573.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058573/BDB058573.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058573/BDB058573.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50513203 IC50 1.1 nM Very high DOI: 10.1016/j.ejmech.2019.05.018
PMID: 31100649 		1