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BDBM83986

E3L003723
Internal ID: BDB003723
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003723/BDB003723.sdf
Basic Properties
Compound ID
E3L003723
Internal ID
BDB003723
Molecular formula
C22H27BrN2O3
Molecular weight
447.373000
Exact mass
446.120505
XLogP
4.7938
TPSA
58.6400
HBA / HBD
3 / 1
Rotatable bonds
10
Heavy atoms / rings
28 / 2
Activity summary
IC50 > 100000.00000000 nM
2 activity record(s) imported
InChIKey
LQHXWZDVGHXZAM-UHFFFAOYSA-N
SMILES
CCCN(CC(=O)Nc1ccccc1C)C(=O)CCCOc1ccc(Br)cc1
Aliases
BDBM83986 (preferred) 4-(4-bromophenoxy)-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylbutanamide (source_name) BDBM83986 (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:BDBM83986 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83986 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID25163135 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN(CC(=O)Nc1ccccc1C)C(=O)CCCOc1ccc(Br)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003723/BDB003723.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003723/BDB003723.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003723/BDB003723.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003723/BDB003723.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003723/BDB003723.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83986 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83986 IC50 >100000 nM Low DOI: 10.7270/Q2JS9NZB 1