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BDBM42239

E3L002122
Internal ID: BDB002122
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002122/BDB002122.sdf
Basic Properties
Compound ID
E3L002122
Internal ID
BDB002122
Molecular formula
C21H16N2O4S2
Molecular weight
424.503000
Exact mass
424.055149
XLogP
3.6084
TPSA
86.2600
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 11200.00000000 nM
2 activity record(s) imported
InChIKey
HLGGHFZKCKYXFU-UHFFFAOYSA-N
SMILES
CCc1cc[n+](C2=C([N-]S(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)cc1
Aliases
BDBM42239 (preferred) 2-(4-Ethylpyridin-1-ium-1-yl)-4-oxo-3-thiophen-2-ylsulfonyliminonaphthalen-1-olate (source_name) BDBM42239 (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:BDBM42239 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM42239 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID1925957 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc[n+](C2=C([N-]S(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002122/BDB002122.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002122/BDB002122.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002122/BDB002122.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002122/BDB002122.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002122/BDB002122.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM42239 IC50 11200 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM42239 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1