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BDBM59421

E3L003120
Internal ID: BDB003120
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003120/BDB003120.sdf
Basic Properties
Compound ID
E3L003120
Internal ID
BDB003120
Molecular formula
C18H16O4
Molecular weight
296.322000
Exact mass
296.104859
XLogP
3.3779
TPSA
52.6000
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
22 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
OJZPJHGLUOUICM-LFYBBSHMSA-N
SMILES
COC(=O)c1ccc(/C=C/C(=O)c2ccc(OC)cc2)cc1
Aliases
BDBM59421 (preferred) methyl 4-[(1E)-3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]benzoate (source_name) BDBM59421 (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:BDBM59421 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59421 Open - 10.7270/Q2HD7T4S
PubChem CID5721474 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccc(/C=C/C(=O)c2ccc(OC)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003120/BDB003120.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003120/BDB003120.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003120/BDB003120.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003120/BDB003120.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003120/BDB003120.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59421 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1