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BDBM83981

E3L003718
Internal ID: BDB003718
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003718/BDB003718.sdf
Basic Properties
Compound ID
E3L003718
Internal ID
BDB003718
Molecular formula
C21H25BrN2O3S
Molecular weight
465.413000
Exact mass
464.076926
XLogP
4.7355
TPSA
58.6400
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
28 / 2
Activity summary
IC50 unknown 48400.00000000 nM
2 activity record(s) imported
InChIKey
JORMMXMVZGOMCU-UHFFFAOYSA-N
SMILES
CCCN(CC(=O)Nc1ccccc1OC)C(=O)CSc1ccc(Br)cc1C
Aliases
BDBM83981 (preferred) 2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]-propylamino]-N-(2-methoxyphenyl)acetamide (source_name) BDBM83981 (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:BDBM83981 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83981 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID25161957 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN(CC(=O)Nc1ccccc1OC)C(=O)CSc1ccc(Br)cc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003718/BDB003718.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003718/BDB003718.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003718/BDB003718.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003718/BDB003718.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003718/BDB003718.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83981 IC50 48400 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83981 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1