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BDBM83979

E3L003716
Internal ID: BDB003716
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003716/BDB003716.sdf
Basic Properties
Compound ID
E3L003716
Internal ID
BDB003716
Molecular formula
C15H15FN2O2S
Molecular weight
306.362000
Exact mass
306.083827
XLogP
2.2756
TPSA
49.4100
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
21 / 2
Activity summary
IC50 > 100000.00000000 nM
2 activity record(s) imported
InChIKey
WYEIJQAAFLHGLF-UHFFFAOYSA-N
SMILES
CN(Cc1ccc(F)cc1)C(=O)CNC(=O)c1cccs1
Aliases
BDBM83979 (preferred) N-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]thiophene-2-carboxamide (source_name) BDBM83979 (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:BDBM83979 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83979 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID7970892 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(Cc1ccc(F)cc1)C(=O)CNC(=O)c1cccs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003716/BDB003716.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003716/BDB003716.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003716/BDB003716.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003716/BDB003716.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003716/BDB003716.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83979 IC50 >100000 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83979 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1