< Back to small molecule database

BDBM50556479

E3L060531
Internal ID: BDB060531
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB060531/BDB060531.sdf
Basic Properties
Compound ID
E3L060531
Internal ID
BDB060531
Molecular formula
C26H21NO4
Molecular weight
411.457000
Exact mass
411.147058
XLogP
5.2656
TPSA
65.4900
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
EC50 > 200000.00000000 nM
1 activity record(s) imported
InChIKey
UZKUURDWFWZCRG-UHFFFAOYSA-N
SMILES
CC(=O)Oc1ccc(C(c2ccccn2)c2c(OC(C)=O)ccc3ccccc23)cc1
Aliases
BDBM50556479 (preferred) [4-[(2-Acetyloxynaphthalen-1-yl)-pyridin-2-ylmethyl]phenyl] acetate (source_name) BDBM50556479 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P35869 AHR;BHLHE76
Aryl hydrocarbon receptor		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50556479 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50556479 Open - 10.1016/j.ejmech.2020.112777 PMID: 32971427
PubChem CID162656611 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Oc1ccc(C(c2ccccn2)c2c(OC(C)=O)ccc3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060531/BDB060531.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060531/BDB060531.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060531/BDB060531.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060531/BDB060531.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060531/BDB060531.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50556479 EC50 >200000 nM Low DOI: 10.1016/j.ejmech.2020.112777
PMID: 32971427 		1