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2-Anilino-2-methyl-1-phenyl-1-propanone

E3L003174
Internal ID: BDB003174
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003174/BDB003174.sdf
Basic Properties
Compound ID
E3L003174
Internal ID
BDB003174
Molecular formula
C16H17NO
Molecular weight
239.318000
Exact mass
239.131014
XLogP
3.7600
TPSA
29.1000
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
18 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
YDJBLSIFYOHFBX-UHFFFAOYSA-N
SMILES
CC(C)(Nc1ccccc1)C(=O)c1ccccc1
Aliases
BDBM59475 (preferred) 2-Anilino-2-methyl-1-phenyl-1-propanone (source_name) BDBM59475 (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:BDBM59475 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59475 Open - 10.7270/Q2HD7T4S
PubChem CID825932 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Nc1ccccc1)C(=O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003174/BDB003174.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003174/BDB003174.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003174/BDB003174.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003174/BDB003174.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003174/BDB003174.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59475 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1