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BDBM83898

E3L003636
Internal ID: BDB003636
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003636/BDB003636.sdf
Basic Properties
Compound ID
E3L003636
Internal ID
BDB003636
Molecular formula
C25H25N3O4S
Molecular weight
463.559000
Exact mass
463.156577
XLogP
4.1405
TPSA
91.1900
HBA / HBD
4 / 0
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 12200.00000000 nM
2 activity record(s) imported
InChIKey
YCGPEXYEZIEOKG-UHFFFAOYSA-N
SMILES
Cc1ccc(S(=O)(=O)[N-]C2=C(n3cc[n+](CCC(C)C)c3)C(=O)c3ccccc3C2=O)cc1
Aliases
BDBM83898 (preferred) 2-[3-(3-Methylbutyl)imidazol-3-ium-1-yl]-3-(4-methylphenyl)sulfonylimino-4-oxonaphthalen-1-olate (source_name) BDBM83898 (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:BDBM83898 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83898 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID1899394 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(S(=O)(=O)[N-]C2=C(n3cc[n+](CCC(C)C)c3)C(=O)c3ccccc3C2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003636/BDB003636.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003636/BDB003636.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003636/BDB003636.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003636/BDB003636.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003636/BDB003636.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83898 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83898 IC50 12200 nM Low DOI: 10.7270/Q2JS9NZB 1