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BDBM34843

E3L001880
Internal ID: BDB001880
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001880/BDB001880.sdf
Basic Properties
Compound ID
E3L001880
Internal ID
BDB001880
Molecular formula
C20H22N4O3
Molecular weight
366.421000
Exact mass
366.169191
XLogP
5.3390
TPSA
89.3500
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
EC50 unknown 392960.00000000 nM
1 activity record(s) imported
InChIKey
TZVGYUADSGXNJW-UHFFFAOYSA-N
SMILES
O=[N+]([O-])c1ccc2c(c1[N-]CCc1ccccc1)NC1(CCCCC1)[N+]2=O
Aliases
BDBM34843 (preferred) BDBM34843 (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:BDBM34843 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM34843 Open - 10.7270/Q21J984Z
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=[N+]([O-])c1ccc2c(c1[N-]CCc1ccccc1)NC1(CCCCC1)[N+]2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001880/BDB001880.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001880/BDB001880.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001880/BDB001880.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001880/BDB001880.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001880/BDB001880.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component
BindingDB:BDBM34843 EC50 392960 nM Low DOI: 10.7270/Q21J984Z 1