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BDBM59360

E3L003059
Internal ID: BDB003059
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003059/BDB003059.sdf
Basic Properties
Compound ID
E3L003059
Internal ID
BDB003059
Molecular formula
C19H18N2O4
Molecular weight
338.363000
Exact mass
338.126657
XLogP
3.0334
TPSA
67.8700
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
MAIZNCUSYANEIV-UHFFFAOYSA-N
SMILES
CCCN1Cc2cccc(C(=O)Nc3ccc4c(c3)OCO4)c2C1=O
Aliases
BDBM59360 (preferred) N-1,3-benzodioxol-5-yl-3-oxo-2-propylisoindoline-4-carboxamide (source_name) BDBM59360 (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:BDBM59360 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59360 Open - 10.7270/Q2HD7T4S
PubChem CID3244572 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN1Cc2cccc(C(=O)Nc3ccc4c(c3)OCO4)c2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003059/BDB003059.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003059/BDB003059.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003059/BDB003059.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003059/BDB003059.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003059/BDB003059.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59360 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1