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BDBM59352

E3L003051
Internal ID: BDB003051
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003051/BDB003051.sdf
Basic Properties
Compound ID
E3L003051
Internal ID
BDB003051
Molecular formula
C21H24N2O5
Molecular weight
384.432000
Exact mass
384.168522
XLogP
2.9391
TPSA
68.3100
HBA / HBD
5 / 0
Rotatable bonds
7
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
PEGWXSMPPUAIAB-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)N(CN2CCCC2=O)c2ccccc2OC)cc1OC
Aliases
BDBM59352 (preferred) 3,4-dimethoxy-N-(2-methoxyphenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide (source_name) BDBM59352 (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:BDBM59352 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59352 Open - 10.7270/Q2HD7T4S
PubChem CID3239090 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)N(CN2CCCC2=O)c2ccccc2OC)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003051/BDB003051.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003051/BDB003051.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003051/BDB003051.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003051/BDB003051.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003051/BDB003051.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59352 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1