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BDBM71143

E3L003377
Internal ID: BDB003377
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003377/BDB003377.sdf
Basic Properties
Compound ID
E3L003377
Internal ID
BDB003377
Molecular formula
C26H19N5O5S
Molecular weight
513.535000
Exact mass
513.110690
XLogP
3.1286
TPSA
133.1800
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 6710.00000000 nM
2 activity record(s) imported
InChIKey
GXVXYQHQZDIAQQ-UHFFFAOYSA-N
SMILES
CC(=O)Nc1ccc(S(=O)(=O)[N-]C2=C(n3cc[n+](-c4ccccn4)c3)C(=O)c3ccccc3C2=O)cc1
Aliases
BDBM71143 (preferred) 3-(4-Acetamidophenyl)sulfonylimino-4-oxo-2-(3-pyridin-2-ylimidazol-3-ium-1-yl)naphthalen-1-olate (source_name) BDBM71143 (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:BDBM71143 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM71143 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID4154712 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1ccc(S(=O)(=O)[N-]C2=C(n3cc[n+](-c4ccccn4)c3)C(=O)c3ccccc3C2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003377/BDB003377.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003377/BDB003377.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003377/BDB003377.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003377/BDB003377.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003377/BDB003377.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71143 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71143 IC50 6710 nM Low DOI: 10.7270/Q2JS9NZB 1