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BDBM83976

E3L003713
Internal ID: BDB003713
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003713/BDB003713.sdf
Basic Properties
Compound ID
E3L003713
Internal ID
BDB003713
Molecular formula
C17H19BrN2O3S2
Molecular weight
443.388000
Exact mass
442.002047
XLogP
3.0260
TPSA
75.2700
HBA / HBD
4 / 2
Rotatable bonds
9
Heavy atoms / rings
25 / 2
Activity summary
IC50 > 100000.00000000 nM
2 activity record(s) imported
InChIKey
RHKABXHVJGZYIV-UHFFFAOYSA-N
SMILES
O=C(CCNS(=O)(=O)c1ccccc1)NCCSc1ccc(Br)cc1
Aliases
BDBM83976 (preferred) 3-(benzenesulfonamido)-N-[2-(4-bromophenyl)sulfanylethyl]propanamide (source_name) BDBM83976 (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:BDBM83976 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83976 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID25161491 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCNS(=O)(=O)c1ccccc1)NCCSc1ccc(Br)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003713/BDB003713.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003713/BDB003713.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003713/BDB003713.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003713/BDB003713.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003713/BDB003713.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83976 IC50 >100000 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83976 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1