< Back to small molecule database

BDBM215057

E3L009549
Internal ID: BDB009549
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009549/BDB009549.sdf
Basic Properties
Compound ID
E3L009549
Internal ID
BDB009549
Molecular formula
C24H25Cl2NO4
Molecular weight
462.373000
Exact mass
461.116064
XLogP
4.9124
TPSA
77.8400
HBA / HBD
3 / 2
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 40.00000000 nM
2 activity record(s) imported
InChIKey
VIHNWSJGVAGIAC-XMXZMMKCSA-N
SMILES
O=C(O)C[C@H]1C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CO)C2CC2)C1=O
Aliases
BDBM215057 (preferred) 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-hydroxyethyl]-2-oxopiperidin-3-yl]acetic acid (source_name) BDBM215057 (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:BDBM215057 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215057 Open - 10.7270/Q20P1232; 10.7270/Q29022M2
PubChem CID56591281 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)C[C@H]1C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CO)C2CC2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009549/BDB009549.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009549/BDB009549.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009549/BDB009549.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009549/BDB009549.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009549/BDB009549.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215057 IC50 40 nM High DOI: 10.7270/Q20P1232 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215057 IC50 40 nM High DOI: 10.7270/Q29022M2 1