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BDBM47816

E3L002898
Internal ID: BDB002898
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002898/BDB002898.sdf
Basic Properties
Compound ID
E3L002898
Internal ID
BDB002898
Molecular formula
C19H16N2O4
Molecular weight
336.347000
Exact mass
336.111007
XLogP
2.8055
TPSA
81.4300
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 15700.00000000 nM
2 activity record(s) imported
InChIKey
LXUKGKQDBOPMHC-UHFFFAOYSA-N
SMILES
COCCCNC(=O)c1ccc2c3c(onc13)-c1ccccc1C2=O
Aliases
BDBM47816 (preferred) 6-Oxo-6H-anthra[1,9-cd]isoxazole-3-carboxylic acid (3-methoxy-propyl)-amide (source_name) BDBM47816 (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:BDBM47816 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM47816 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID3729555 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCNC(=O)c1ccc2c3c(onc13)-c1ccccc1C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002898/BDB002898.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002898/BDB002898.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002898/BDB002898.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002898/BDB002898.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002898/BDB002898.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM47816 IC50 15700 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM47816 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1