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GW-610

E3L049485
Internal ID: BDB049485
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB049485/BDB049485.sdf
Basic Properties
Compound ID
E3L049485
Internal ID
BDB049485
Molecular formula
C15H12FNO2S
Molecular weight
289.331000
Exact mass
289.057278
XLogP
4.1196
TPSA
31.3500
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 25.00000000 nM
1 activity record(s) imported
InChIKey
ZRLSVQBGBBYEAZ-UHFFFAOYSA-N
SMILES
COc1ccc(-c2nc3cc(F)ccc3s2)cc1OC
Aliases
BDBM50240990 (preferred) GW-610 (source_name) BDBM50240990 (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:BDBM50240990 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50240990 Open - 10.7270/Q2D50S4C PMID: 32898763
PubChem CID6712941 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2nc3cc(F)ccc3s2)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049485/BDB049485.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049485/BDB049485.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049485/BDB049485.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049485/BDB049485.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049485/BDB049485.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50240990 IC50 25 nM High DOI: 10.7270/Q2D50S4C
PMID: 32898763 		1