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2-(4-Fluorophenyl)-2-(1-oxoisoindolin-2-YL)acetic acid

E3L002295
Internal ID: BDB002295
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002295/BDB002295.sdf
Basic Properties
Compound ID
E3L002295
Internal ID
BDB002295
Molecular formula
C16H12FNO3
Molecular weight
285.274000
Exact mass
285.080121
XLogP
2.6074
TPSA
57.6100
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 > 200000.00000000 nM
2 activity record(s) imported
InChIKey
DUIUKBXBDVBIDC-UHFFFAOYSA-N
SMILES
O=C(O)C(c1ccc(F)cc1)N1Cc2ccccc2C1=O
Aliases
BDBM43781 (preferred) 2-(4-Fluorophenyl)-2-(1-oxoisoindolin-2-YL)acetic acid (source_name) BDBM43781 (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:BDBM43781 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43781 Open - 10.7270/Q24B2ZPM; 10.7270/Q2610XRV
PubChem CID20855134 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)C(c1ccc(F)cc1)N1Cc2ccccc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002295/BDB002295.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002295/BDB002295.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002295/BDB002295.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002295/BDB002295.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002295/BDB002295.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM43781 IC50 >200000 nM Low DOI: 10.7270/Q24B2ZPM 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM43781 IC50 >200000 nM Low DOI: 10.7270/Q2610XRV 1