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3-benzoyl-7-ethoxy-2H-chromen-2-one

E3L003160
Internal ID: BDB003160
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003160/BDB003160.sdf
Basic Properties
Compound ID
E3L003160
Internal ID
BDB003160
Molecular formula
C18H14O4
Molecular weight
294.306000
Exact mass
294.089209
XLogP
3.4227
TPSA
56.5100
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
MUDQHAUIWLIEBY-UHFFFAOYSA-N
SMILES
CCOc1ccc2cc(C(=O)c3ccccc3)c(=O)oc2c1
Aliases
BDBM59461 (preferred) 3-benzoyl-7-ethoxy-2H-chromen-2-one (source_name) BDBM59461 (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:BDBM59461 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59461 Open - 10.7270/Q2HD7T4S
PubChem CID1583757 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc2cc(C(=O)c3ccccc3)c(=O)oc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003160/BDB003160.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003160/BDB003160.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003160/BDB003160.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003160/BDB003160.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003160/BDB003160.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59461 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1