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BDBM58573

E3L003028
Internal ID: BDB003028
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003028/BDB003028.sdf
Basic Properties
Compound ID
E3L003028
Internal ID
BDB003028
Molecular formula
C23H21Cl2N2O3+
Molecular weight
444.338000
Exact mass
443.092374
XLogP
5.0144
TPSA
51.4400
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 22600.00000000 nM
2 activity record(s) imported
InChIKey
QRTLXOJEXKEIDT-ONEGZZNKSA-O
SMILES
COc1cc(/C=C/c2cc[n+](C)cc2)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1
Aliases
BDBM58573 (preferred) N-(3,4-dichlorophenyl)-2-[2-methoxy-4-[(E)-2-(1-methyl-4-pyridin-1-iumyl)ethenyl]phenoxy]acetamide;iodide (source_name) BDBM58573 (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:BDBM58573 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM58573 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID6489897 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(/C=C/c2cc[n+](C)cc2)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003028/BDB003028.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003028/BDB003028.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003028/BDB003028.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003028/BDB003028.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003028/BDB003028.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM58573 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM58573 IC50 22600 nM Low DOI: 10.7270/Q2JS9NZB 1