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BDBM50432639

E3L055872
Internal ID: BDB055872
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB055872/BDB055872.sdf
Basic Properties
Compound ID
E3L055872
Internal ID
BDB055872
Molecular formula
C22H21Cl2NO4
Molecular weight
434.319000
Exact mass
433.084764
XLogP
4.8879
TPSA
66.8400
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 290.00000000 nM
3 activity record(s) imported
InChIKey
PLSLYOZGYCPTIL-HMXCVIKNSA-N
SMILES
O=C(O)C[C@H]1O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
Aliases
BDBM50432639 (preferred) 2-((2R,5R,6R)-6-(3-Chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-3-oxomorpholin-2-yl)acetic acid (source_name) BDBM50432639 (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:BDBM50432639 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50432639 Open - 10.1021/jm400293z PMID: 23597064
PubChem CID71663864 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)C[C@H]1O[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/BDB055872/BDB055872.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055872/BDB055872.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055872/BDB055872.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055872/BDB055872.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055872/BDB055872.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50432639 IC50 290 nM Moderate DOI: 10.1021/jm400293z
PMID: 23597064 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50432639 IC50 16700 nM Low DOI: 10.1021/jm400293z
PMID: 23597064 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50432639 IC50 5000 nM Low DOI: 10.1021/jm400293z
PMID: 23597064 		1