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2-(3,5-Dimethoxyphenyl)-5-methyl-1,3-benzoxazole

E3L002924
Internal ID: BDB002924
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002924/BDB002924.sdf
Basic Properties
Compound ID
E3L002924
Internal ID
BDB002924
Molecular formula
C16H15NO3
Molecular weight
269.300000
Exact mass
269.105193
XLogP
3.8204
TPSA
44.4900
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
JRSSJVNHBFIMSU-UHFFFAOYSA-N
SMILES
COc1cc(OC)cc(-c2nc3cc(C)ccc3o2)c1
Aliases
BDBM49252 (preferred) 2-(3,5-Dimethoxyphenyl)-5-methyl-1,3-benzoxazole (source_name) BDBM49252 (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:BDBM49252 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM49252 Open - 10.7270/Q2HD7T4S
PubChem CID888125 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(OC)cc(-c2nc3cc(C)ccc3o2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002924/BDB002924.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002924/BDB002924.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002924/BDB002924.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002924/BDB002924.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002924/BDB002924.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM49252 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1