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BDBM43470

E3L002263
Internal ID: BDB002263
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002263/BDB002263.sdf
Basic Properties
Compound ID
E3L002263
Internal ID
BDB002263
Molecular formula
C19H20N4O6
Molecular weight
400.391000
Exact mass
400.138284
XLogP
2.9678
TPSA
133.9000
HBA / HBD
6 / 2
Rotatable bonds
10
Heavy atoms / rings
29 / 2
Activity summary
EC50 unknown 15700.00000000 nM
1 activity record(s) imported
InChIKey
PNNWIGBZTXOBMC-UHFFFAOYSA-N
SMILES
COc1ccc(OCC(=O)N[N-][C+](C)CC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
Aliases
BDBM43470 (preferred) BDBM43470 (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:BDBM43470 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43470 Open - 10.7270/Q21J984Z
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(OCC(=O)N[N-][C+](C)CC(=O)Nc2cccc([N+](=O)[O-])c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002263/BDB002263.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002263/BDB002263.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002263/BDB002263.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002263/BDB002263.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002263/BDB002263.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43470 EC50 15700 nM Low DOI: 10.7270/Q21J984Z 1