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5-Phenethyl-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole

E3L003112
Internal ID: BDB003112
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003112/BDB003112.sdf
Basic Properties
Compound ID
E3L003112
Internal ID
BDB003112
Molecular formula
C20H17N3O
Molecular weight
315.376000
Exact mass
315.137162
XLogP
4.3125
TPSA
43.8500
HBA / HBD
3 / 0
Rotatable bonds
5
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
DIFMYNQUXHVQEF-UHFFFAOYSA-N
SMILES
c1ccc(CCc2nc(-c3ccc(-n4cccc4)cc3)no2)cc1
Aliases
BDBM59413 (preferred) 5-Phenethyl-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole (source_name) BDBM59413 (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:BDBM59413 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59413 Open - 10.7270/Q2HD7T4S
PubChem CID1503095 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc(CCc2nc(-c3ccc(-n4cccc4)cc3)no2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003112/BDB003112.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003112/BDB003112.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003112/BDB003112.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003112/BDB003112.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003112/BDB003112.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59413 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1