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BDBM79132

E3L003493
Internal ID: BDB003493
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003493/BDB003493.sdf
Basic Properties
Compound ID
E3L003493
Internal ID
BDB003493
Molecular formula
C24H26FN3O4S
Molecular weight
471.554000
Exact mass
471.162806
XLogP
3.6678
TPSA
87.7400
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
33 / 3
Activity summary
IC50 > 100000.00000000 nM
2 activity record(s) imported
InChIKey
HIMPFNJJIHUKMF-UHFFFAOYSA-N
SMILES
COc1ccc(C(CNC(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)N(C)C)cc1
Aliases
BDBM79132 (preferred) N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-[(2-fluorophenyl)sulfamoyl]benzamide (source_name) BDBM79132 (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:BDBM79132 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM79132 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID24408806 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(CNC(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)N(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003493/BDB003493.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003493/BDB003493.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003493/BDB003493.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003493/BDB003493.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003493/BDB003493.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM79132 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM79132 IC50 >100000 nM Low DOI: 10.7270/Q2JS9NZB 1