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N-(4-methoxy-2-nitrophenyl)-2-(4-methylphenyl)acetamide

E3L003124
Internal ID: BDB003124
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003124/BDB003124.sdf
Basic Properties
Compound ID
E3L003124
Internal ID
BDB003124
Molecular formula
C16H16N2O4
Molecular weight
300.314000
Exact mass
300.111007
XLogP
3.0930
TPSA
81.4700
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
22 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
HJYSOPCBZBOJHY-UHFFFAOYSA-N
SMILES
COc1ccc(NC(=O)Cc2ccc(C)cc2)c([N+](=O)[O-])c1
Aliases
BDBM59425 (preferred) N-(4-methoxy-2-nitrophenyl)-2-(4-methylphenyl)acetamide (source_name) BDBM59425 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P98170 XIAP;API3;BIRC4;IAP3
E3 ubiquitin-protein ligase XIAP		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM59425 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59425 Open - 10.7270/Q2HD7T4S
PubChem CID2940358 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(NC(=O)Cc2ccc(C)cc2)c([N+](=O)[O-])c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003124/BDB003124.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003124/BDB003124.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003124/BDB003124.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003124/BDB003124.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003124/BDB003124.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59425 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1