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BDBM43472

E3L002265
Internal ID: BDB002265
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002265/BDB002265.sdf
Basic Properties
Compound ID
E3L002265
Internal ID
BDB002265
Molecular formula
C17H12N2O5
Molecular weight
324.292000
Exact mass
324.074621
XLogP
1.3487
TPSA
93.7300
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
EC50 unknown 6750.00000000 nM
1 activity record(s) imported
InChIKey
UTADGGLIHPQPNU-UHFFFAOYSA-N
SMILES
O=C1NC(=O)c2cc(NC(=O)C3COc4ccccc4O3)ccc21
Aliases
BDBM43472 (preferred) N-(1,3-dioxoisoindol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (source_name) BDBM43472 (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:BDBM43472 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43472 Open - 10.7270/Q21J984Z
PubChem CID4641353 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(=O)c2cc(NC(=O)C3COc4ccccc4O3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002265/BDB002265.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002265/BDB002265.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002265/BDB002265.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002265/BDB002265.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002265/BDB002265.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43472 EC50 6750 nM Low DOI: 10.7270/Q21J984Z 1