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BDBM59492

E3L003191
Internal ID: BDB003191
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003191/BDB003191.sdf
Basic Properties
Compound ID
E3L003191
Internal ID
BDB003191
Molecular formula
C19H21N3O
Molecular weight
307.397000
Exact mass
307.168462
XLogP
2.9576
TPSA
46.9200
HBA / HBD
2 / 1
Rotatable bonds
6
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
PLHQDIXWDFDLEZ-UHFFFAOYSA-N
SMILES
CC(=O)NCCc1nc2ccccc2n1CCc1ccccc1
Aliases
BDBM59492 (preferred) N-{2-[1-(2-phenylethyl)-1H-1,3-benzodiazol-2-yl]ethyl}acetamide (source_name) BDBM59492 (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:BDBM59492 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59492 Open - 10.7270/Q2HD7T4S
PubChem CID1505395 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NCCc1nc2ccccc2n1CCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003191/BDB003191.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003191/BDB003191.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003191/BDB003191.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003191/BDB003191.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003191/BDB003191.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59492 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1