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BDBM83982

E3L003719
Internal ID: BDB003719
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003719/BDB003719.sdf
Basic Properties
Compound ID
E3L003719
Internal ID
BDB003719
Molecular formula
C25H23N3O3S
Molecular weight
445.544000
Exact mass
445.146013
XLogP
4.8189
TPSA
82.4300
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
32 / 3
Activity summary
IC50 > 100000.00000000 nM
2 activity record(s) imported
InChIKey
WJPAYOQTIAVJJB-UHFFFAOYSA-N
SMILES
CCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccccc1Sc1ccccc1C#N
Aliases
BDBM83982 (preferred) 2-[(2-cyanophenyl)thio]-N-ethyl-N-[2-keto-2-(o-anisidino)ethyl]benzamide (source_name) BDBM83982 (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:BDBM83982 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83982 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID25162161 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccccc1Sc1ccccc1C#N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003719/BDB003719.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003719/BDB003719.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003719/BDB003719.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003719/BDB003719.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003719/BDB003719.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83982 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83982 IC50 >100000 nM Low DOI: 10.7270/Q2JS9NZB 1