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BDBM83962

E3L003699
Internal ID: BDB003699
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003699/BDB003699.sdf
Basic Properties
Compound ID
E3L003699
Internal ID
BDB003699
Molecular formula
C23H24N4O5S
Molecular weight
468.535000
Exact mass
468.146741
XLogP
1.4615
TPSA
115.8900
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 29700.00000000 nM
2 activity record(s) imported
InChIKey
QGZJJVMTJMWGFO-UHFFFAOYSA-N
SMILES
CC(=O)Nc1ccc(S(=O)(=O)NC2=C(N3CCN(C)CC3)C(=O)c3ccccc3C2=O)cc1
Aliases
BDBM83962 (preferred) N-[4-[[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]sulfamoyl]phenyl]acetamide (source_name) BDBM83962 (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:BDBM83962 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83962 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID3249350 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1ccc(S(=O)(=O)NC2=C(N3CCN(C)CC3)C(=O)c3ccccc3C2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003699/BDB003699.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003699/BDB003699.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003699/BDB003699.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003699/BDB003699.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003699/BDB003699.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83962 IC50 29700 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83962 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1