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BDBM48249

E3L002913
Internal ID: BDB002913
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002913/BDB002913.sdf
Basic Properties
Compound ID
E3L002913
Internal ID
BDB002913
Molecular formula
C27H23FN2O3
Molecular weight
442.490000
Exact mass
442.169271
XLogP
5.8882
TPSA
73.1300
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 7390.00000000 nM
2 activity record(s) imported
InChIKey
SNEJJJQTERDMJG-UHFFFAOYSA-N
SMILES
CC(=O)N(Cc1ccc(F)cc1)c1c(N=CCc2ccccc2)c(O)c2ccccc2c1O
Aliases
BDBM48249 (preferred) N-[1,4-diketo-3-(phenethylamino)-2-naphthyl]-N-(4-fluorobenzyl)acetamide (source_name) BDBM48249 (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:BDBM48249 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM48249 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID91896750 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N(Cc1ccc(F)cc1)c1c(N=CCc2ccccc2)c(O)c2ccccc2c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002913/BDB002913.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002913/BDB002913.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002913/BDB002913.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002913/BDB002913.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002913/BDB002913.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM48249 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM48249 IC50 7390 nM Low DOI: 10.7270/Q2JS9NZB 1