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BDBM83989

E3L003726
Internal ID: BDB003726
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003726/BDB003726.sdf
Basic Properties
Compound ID
E3L003726
Internal ID
BDB003726
Molecular formula
C16H16F2N2O2S
Molecular weight
338.379000
Exact mass
338.090055
XLogP
3.0560
TPSA
49.4100
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
23 / 2
Activity summary
IC50 > 100000.00000000 nM
2 activity record(s) imported
InChIKey
DDXUKZNBRWSWIY-UHFFFAOYSA-N
SMILES
CCN(CC(=O)Nc1c(F)cccc1F)C(=O)Cc1ccsc1
Aliases
BDBM83989 (preferred) N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-2-(3-thiophenyl)acetamide (source_name) BDBM83989 (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:BDBM83989 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83989 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID25163637 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC(=O)Nc1c(F)cccc1F)C(=O)Cc1ccsc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003726/BDB003726.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003726/BDB003726.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003726/BDB003726.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003726/BDB003726.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003726/BDB003726.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83989 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83989 IC50 >100000 nM Low DOI: 10.7270/Q2JS9NZB 1