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4-[2-(4-Methoxyphenoxy)ethylamino]-3-nitrochromen-2-one

E3L003657
Internal ID: BDB003657
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003657/BDB003657.sdf
Basic Properties
Compound ID
E3L003657
Internal ID
BDB003657
Molecular formula
C18H16N2O6
Molecular weight
356.334000
Exact mass
356.100836
XLogP
3.2007
TPSA
103.8400
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 4610.00000000 nM
2 activity record(s) imported
InChIKey
YXAWWCFMHKYPLL-UHFFFAOYSA-N
SMILES
COc1ccc(OCCNc2c([N+](=O)[O-])c(=O)oc3ccccc23)cc1
Aliases
BDBM83919 (preferred) 4-[2-(4-Methoxyphenoxy)ethylamino]-3-nitrochromen-2-one (source_name) BDBM83919 (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:BDBM83919 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83919 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID2832347 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(OCCNc2c([N+](=O)[O-])c(=O)oc3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003657/BDB003657.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003657/BDB003657.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003657/BDB003657.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003657/BDB003657.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003657/BDB003657.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83919 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83919 IC50 4610 nM Low DOI: 10.7270/Q2JS9NZB 1