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Chalcone derivative, G

E3L001412
Internal ID: BDB001412
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001412/BDB001412.sdf
Basic Properties
Compound ID
E3L001412
Internal ID
BDB001412
Molecular formula
C23H22N2O2
Molecular weight
358.441000
Exact mass
358.168128
XLogP
5.2349
TPSA
50.6900
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
27 / 3
Activity summary
IC50 > 250000.00000000 nM
1 activity record(s) imported
InChIKey
WHAMZFYDMJTIKX-UHFFFAOYSA-N
SMILES
CCOc1ccc(NC(=O)CC(=Nc2ccccc2)c2ccccc2)cc1
Aliases
BDBM31280 (preferred) Chalcone derivative, G (source_name) BDBM31280 (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:BDBM31280 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31280 Open - 10.1021/bi000930v PMID: 11148027
PubChem CID44176169 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(NC(=O)CC(=Nc2ccccc2)c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001412/BDB001412.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001412/BDB001412.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001412/BDB001412.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001412/BDB001412.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001412/BDB001412.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31280 IC50 >250000 nM Low DOI: 10.1021/bi000930v
PMID: 11148027 		1