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5-methoxy-6H-anthra[1,9-cd]isoxazol-6-one

E3L001922
Internal ID: BDB001922
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001922/BDB001922.sdf
Basic Properties
Compound ID
E3L001922
Internal ID
BDB001922
Molecular formula
C15H9NO3
Molecular weight
251.241000
Exact mass
251.058243
XLogP
3.0478
TPSA
52.3300
HBA / HBD
4 / 0
Rotatable bonds
1
Heavy atoms / rings
19 / 4
Activity summary
IC50 unknown 42500.00000000 nM
2 activity record(s) imported
InChIKey
FCRLYYQMRWSKIT-UHFFFAOYSA-N
SMILES
COc1ccc2noc3c2c1C(=O)c1ccccc1-3
Aliases
BDBM35431 (preferred) 5-methoxy-6H-anthra[1,9-cd]isoxazol-6-one (source_name) BDBM35431 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14727 APAF1;KIAA0413
Apoptotic protease-activating factor 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM35431 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM35431 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID774975 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2noc3c2c1C(=O)c1ccccc1-3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001922/BDB001922.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001922/BDB001922.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001922/BDB001922.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001922/BDB001922.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001922/BDB001922.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM35431 IC50 42500 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM35431 IC50 59300 nM Low DOI: 10.7270/Q2F18X8S 1