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BDBM48482

E3L002916
Internal ID: BDB002916
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002916/BDB002916.sdf
Basic Properties
Compound ID
E3L002916
Internal ID
BDB002916
Molecular formula
C21H11F3O5
Molecular weight
400.308000
Exact mass
400.055858
XLogP
4.3134
TPSA
73.5800
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 5290.00000000 nM
2 activity record(s) imported
InChIKey
YKGNFJJJTAQTNP-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)c2c(C(F)(F)F)oc3c2C(=O)c2ccccc2C3=O)cc1
Aliases
BDBM48482 (preferred) 3-(4-Methoxybenzoyl)-2-(trifluoromethyl)naphtho[2,3-b]furan-4,9-dione (source_name) BDBM48482 (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:BDBM48482 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM48482 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID1368249 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)c2c(C(F)(F)F)oc3c2C(=O)c2ccccc2C3=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002916/BDB002916.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002916/BDB002916.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002916/BDB002916.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002916/BDB002916.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002916/BDB002916.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM48482 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM48482 IC50 5290 nM Low DOI: 10.7270/Q2JS9NZB 1