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(2-benzyl-3-oxo-1H-isoindol-1-yl) propanoate

E3L003110
Internal ID: BDB003110
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003110/BDB003110.sdf
Basic Properties
Compound ID
E3L003110
Internal ID
BDB003110
Molecular formula
C18H17NO3
Molecular weight
295.338000
Exact mass
295.120843
XLogP
3.2944
TPSA
46.6100
HBA / HBD
3 / 0
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
YOFKCUFHLCKNMV-UHFFFAOYSA-N
SMILES
CCC(=O)OC1c2ccccc2C(=O)N1Cc1ccccc1
Aliases
BDBM59411 (preferred) (2-benzyl-3-oxo-1H-isoindol-1-yl) propanoate (source_name) BDBM59411 (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:BDBM59411 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59411 Open - 10.7270/Q2HD7T4S
PubChem CID9550758 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)OC1c2ccccc2C(=O)N1Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003110/BDB003110.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003110/BDB003110.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003110/BDB003110.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003110/BDB003110.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003110/BDB003110.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59411 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1