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BDBM83967

E3L003704
Internal ID: BDB003704
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003704/BDB003704.sdf
Basic Properties
Compound ID
E3L003704
Internal ID
BDB003704
Molecular formula
C22H22BrN3O4S
Molecular weight
504.406000
Exact mass
503.051439
XLogP
2.6557
TPSA
86.7900
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 24300.00000000 nM
2 activity record(s) imported
InChIKey
AWRKOVBQJOYUJX-UHFFFAOYSA-N
SMILES
CCN1CCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1
Aliases
BDBM83967 (preferred) 4-bromo-N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide (source_name) BDBM83967 (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:BDBM83967 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83967 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID5220114 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003704/BDB003704.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003704/BDB003704.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003704/BDB003704.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003704/BDB003704.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003704/BDB003704.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83967 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83967 IC50 24300 nM Low DOI: 10.7270/Q2JS9NZB 1