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BDBM79509

E3L003533
Internal ID: BDB003533
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003533/BDB003533.sdf
Basic Properties
Compound ID
E3L003533
Internal ID
BDB003533
Molecular formula
C16H15BrN2O6S
Molecular weight
443.275000
Exact mass
441.983419
XLogP
3.1684
TPSA
115.6100
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
26 / 2
Activity summary
EC50 unknown 12200.00000000 nM
2 activity record(s) imported
InChIKey
PVWLWZXQPXYFNT-UHFFFAOYSA-N
SMILES
COc1ccc([N+](=O)[O-])cc1NC(=O)CCS(=O)(=O)c1ccc(Br)cc1
Aliases
BDBM79509 (preferred) 3-(4-bromophenyl)sulfonyl-N-(2-methoxy-5-nitrophenyl)propanamide (source_name) BDBM79509 (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:BDBM79509 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM79509 Open - 10.7270/Q29C6VXX; 10.7270/Q2SB447H
PubChem CID4104619 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc([N+](=O)[O-])cc1NC(=O)CCS(=O)(=O)c1ccc(Br)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003533/BDB003533.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003533/BDB003533.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003533/BDB003533.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003533/BDB003533.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003533/BDB003533.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM79509 EC50 12200 nM Low DOI: 10.7270/Q29C6VXX 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM79509 EC50 >100000 nM Low DOI: 10.7270/Q2SB447H 1