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BDBM215071

E3L009562
Internal ID: BDB009562
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009562/BDB009562.sdf
Basic Properties
Compound ID
E3L009562
Internal ID
BDB009562
Molecular formula
C25H30Cl2N2O3
Molecular weight
477.432000
Exact mass
476.163348
XLogP
5.5296
TPSA
69.6400
HBA / HBD
3 / 2
Rotatable bonds
9
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 490.00000000 nM
1 activity record(s) imported
InChIKey
HPLCHNNMRVVPJW-QMBPOEKNSA-N
SMILES
CCNC[C@@H](CC)N1C(=O)[C@@H](CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM215071 (preferred) 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2R)-1-(ethylamino)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid (source_name) BDBM215071 (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:BDBM215071 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215071 Open - 10.7270/Q29022M2
PubChem CID124221536 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNC[C@@H](CC)N1C(=O)[C@@H](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/BDB009562/BDB009562.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009562/BDB009562.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009562/BDB009562.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009562/BDB009562.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009562/BDB009562.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215071 IC50 490 nM Moderate DOI: 10.7270/Q29022M2 1