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N-(4-fluorophenyl)-2-(2-nitroethyl)benzamide

E3L003119
Internal ID: BDB003119
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003119/BDB003119.sdf
Basic Properties
Compound ID
E3L003119
Internal ID
BDB003119
Molecular formula
C15H13FN2O3
Molecular weight
288.278000
Exact mass
288.091020
XLogP
2.8972
TPSA
72.2400
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
21 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
VBWBBGVDMXTRAI-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(F)cc1)c1ccccc1CC[N+](=O)[O-]
Aliases
BDBM59420 (preferred) N-(4-fluorophenyl)-2-(2-nitroethyl)benzamide (source_name) BDBM59420 (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:BDBM59420 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59420 Open - 10.7270/Q2HD7T4S
PubChem CID5192379 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc(F)cc1)c1ccccc1CC[N+](=O)[O-] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003119/BDB003119.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003119/BDB003119.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003119/BDB003119.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003119/BDB003119.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003119/BDB003119.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59420 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1