< Back to small molecule database

BDBM50432640

E3L055873
Internal ID: BDB055873
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB055873/BDB055873.sdf
Basic Properties
Compound ID
E3L055873
Internal ID
BDB055873
Molecular formula
C23H23Cl2NO3
Molecular weight
432.347000
Exact mass
431.105499
XLogP
5.5515
TPSA
57.6100
HBA / HBD
2 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 8100.00000000 nM
2 activity record(s) imported
InChIKey
OMAPWASVHLHIRY-XJABCFGWSA-N
SMILES
O=C(O)C[C@@H]1C[C@@H](c2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
Aliases
BDBM50432640 (preferred) 2-[(3S,5S,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetic acid (source_name) BDBM50432640 (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:BDBM50432640 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50432640 Open - 10.1021/jm400293z PMID: 23597064
PubChem CID71717127 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(CC2CC2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055873/BDB055873.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055873/BDB055873.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055873/BDB055873.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055873/BDB055873.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055873/BDB055873.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50432640 IC50 >30000 nM Low DOI: 10.1021/jm400293z
PMID: 23597064 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50432640 IC50 8100 nM Low DOI: 10.1021/jm400293z
PMID: 23597064 		1