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Chalcone derivative, H

E3L001413
Internal ID: BDB001413
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001413/BDB001413.sdf
Basic Properties
Compound ID
E3L001413
Internal ID
BDB001413
Molecular formula
C22H18N2OS
Molecular weight
358.466000
Exact mass
358.113984
XLogP
5.1813
TPSA
41.4600
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
IC50 > 250000.00000000 nM
1 activity record(s) imported
InChIKey
WSOXYTIBSUTHGB-UHFFFAOYSA-N
SMILES
O=C(C(=S)Nc1ccccc1)C(C=Nc1ccccc1)c1ccccc1
Aliases
BDBM31281 (preferred) Chalcone derivative, H (source_name) BDBM31281 (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:BDBM31281 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31281 Open - 10.1021/bi000930v PMID: 11148027
PubChem CID91896127 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(C(=S)Nc1ccccc1)C(C=Nc1ccccc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001413/BDB001413.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001413/BDB001413.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001413/BDB001413.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001413/BDB001413.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001413/BDB001413.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31281 IC50 >250000 nM Low DOI: 10.1021/bi000930v
PMID: 11148027 		1