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BDBM50432652

E3L055885
Internal ID: BDB055885
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB055885/BDB055885.sdf
Basic Properties
Compound ID
E3L055885
Internal ID
BDB055885
Molecular formula
C22H23Cl2NO5
Molecular weight
452.334000
Exact mass
451.095328
XLogP
4.2488
TPSA
87.0700
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 610.00000000 nM
2 activity record(s) imported
InChIKey
GOJFTLJDUNFYCJ-MMKMLUHNSA-N
SMILES
CC[C@@H](CO)N1C(=O)[C@H](CC(=O)O)O[C@@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM50432652 (preferred) {(2s,5r,6s)-6-(3-Chlorophenyl)-5-(4-Chlorophenyl)-4-[(2s)-1-Hydroxybutan-2-Yl]-3-Oxomorpholin-2-Yl}acetic Acid (source_name) BDBM50432652 (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:BDBM50432652 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50432652 Open - 10.7270/Q20P1378; 10.1021/jm400293z PMID: 23597064
PubChem CID71305074 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](CO)N1C(=O)[C@H](CC(=O)O)O[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/BDB055885/BDB055885.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055885/BDB055885.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055885/BDB055885.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055885/BDB055885.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055885/BDB055885.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50432652 IC50 610 nM Moderate DOI: 10.1021/jm400293z
PMID: 23597064 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50432652 IC50 1000 nM Moderate DOI: 10.7270/Q20P1378 1