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BDBM61233

E3L003234
Internal ID: BDB003234
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003234/BDB003234.sdf
Basic Properties
Compound ID
E3L003234
Internal ID
BDB003234
Molecular formula
C16H12N2O4S
Molecular weight
328.349000
Exact mass
328.051778
XLogP
1.5524
TPSA
106.3300
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 2080.00000000 nM
2 activity record(s) imported
InChIKey
DIHFBNUDSJVTRQ-UHFFFAOYSA-N
SMILES
NS(=O)(=O)c1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1
Aliases
BDBM61233 (preferred) 4-[(3,4-Dioxo-3,4-dihydro-1-naphthalenyl)amino]benzenesulfonamide (source_name) BDBM61233 (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:BDBM61233 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM61233 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID367783 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NS(=O)(=O)c1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003234/BDB003234.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003234/BDB003234.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003234/BDB003234.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003234/BDB003234.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003234/BDB003234.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM61233 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM61233 IC50 2080 nM Low DOI: 10.7270/Q2JS9NZB 1