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BDBM50339394

E3L053089
Internal ID: BDB053089
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB053089/BDB053089.sdf
Basic Properties
Compound ID
E3L053089
Internal ID
BDB053089
Molecular formula
C25H23ClN2O4
Molecular weight
450.922000
Exact mass
450.134635
XLogP
3.6196
TPSA
76.7100
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 5
Activity summary
IC50 > 200000.00000000 nM
1 activity record(s) imported
InChIKey
CKPAAHHDVWNALZ-UHFFFAOYSA-N
SMILES
O=C1c2ccccc2C(OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc[n+]([O-])c1
Aliases
BDBM50339394 (preferred) 3-(4-Chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(1-oxidopyridin-1-ium-3-yl)methyl]isoindol-1-one (source_name) BDBM50339394 (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:BDBM50339394 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50339394 Open - 10.1021/jm1011929 PMID: 21314128
PubChem CID51351258 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2ccccc2C(OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc[n+]([O-])c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053089/BDB053089.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053089/BDB053089.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053089/BDB053089.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053089/BDB053089.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053089/BDB053089.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50339394 IC50 >200000 nM Low DOI: 10.1021/jm1011929
PMID: 21314128 		1