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BDBM50339353

E3L053049
Internal ID: BDB053049
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB053049/BDB053049.sdf
Basic Properties
Compound ID
E3L053049
Internal ID
BDB053049
Molecular formula
C25H21ClN2O5
Molecular weight
464.905000
Exact mass
464.113899
XLogP
4.6704
TPSA
92.9100
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 400.00000000 nM
1 activity record(s) imported
InChIKey
ZSXCWVPXSODIRG-ARJAWSKDSA-N
SMILES
O=C1c2ccccc2C(OC/C=C\CO)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
Aliases
BDBM50339353 (preferred) (+/-)-(Z)-3-(4-Chlorophenyl)-3-(4-hydroxybut-2-enyloxy)-2-(4-nitrobenzyl)-2,3-dihydroisoindol-1-one (source_name) BDBM50339353 (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:BDBM50339353 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50339353 Open - 10.1021/jm1011929 PMID: 21314128
PubChem CID44595462 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2ccccc2C(OC/C=C\CO)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053049/BDB053049.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053049/BDB053049.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053049/BDB053049.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053049/BDB053049.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053049/BDB053049.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50339353 IC50 400 nM Moderate DOI: 10.1021/jm1011929
PMID: 21314128 		1