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BDBM67836

E3L003303
Internal ID: BDB003303
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003303/BDB003303.sdf
Basic Properties
Compound ID
E3L003303
Internal ID
BDB003303
Molecular formula
C20H9F3O4
Molecular weight
370.282000
Exact mass
370.045293
XLogP
4.3048
TPSA
64.3500
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 4720.00000000 nM
2 activity record(s) imported
InChIKey
ULQVKUHBMBQQPE-UHFFFAOYSA-N
SMILES
O=C1c2ccccc2C(=O)c2c1oc(C(F)(F)F)c2C(=O)c1ccccc1
Aliases
BDBM67836 (preferred) 3-Benzoyl-2-(trifluoromethyl)naphtho[2,3-b]furan-4,9-dione (source_name) BDBM67836 (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:BDBM67836 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM67836 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID1207959 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2ccccc2C(=O)c2c1oc(C(F)(F)F)c2C(=O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003303/BDB003303.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003303/BDB003303.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003303/BDB003303.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003303/BDB003303.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003303/BDB003303.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM67836 IC50 4720 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM67836 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1