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BDBM83885

E3L003623
Internal ID: BDB003623
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003623/BDB003623.sdf
Basic Properties
Compound ID
E3L003623
Internal ID
BDB003623
Molecular formula
C23H20BrN3O4S
Molecular weight
514.401000
Exact mass
513.035789
XLogP
4.3486
TPSA
91.1900
HBA / HBD
4 / 0
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 8280.00000000 nM
2 activity record(s) imported
InChIKey
MVUSQLSVOSMZFA-UHFFFAOYSA-N
SMILES
CCCC[n+]1ccn(C2=C([N-]S(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)c1
Aliases
BDBM83885 (preferred) 3-(4-Bromophenyl)sulfonylimino-2-(3-butylimidazol-3-ium-1-yl)-4-oxonaphthalen-1-olate (source_name) BDBM83885 (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:BDBM83885 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83885 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID1922832 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC[n+]1ccn(C2=C([N-]S(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003623/BDB003623.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003623/BDB003623.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003623/BDB003623.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003623/BDB003623.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003623/BDB003623.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83885 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83885 IC50 8280 nM Low DOI: 10.7270/Q2JS9NZB 1