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BDBM50647614

E3L065189
Internal ID: BDB065189
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB065189/BDB065189.sdf
Basic Properties
Compound ID
E3L065189
Internal ID
BDB065189
Molecular formula
C17H14FN3O2
Molecular weight
311.316000
Exact mass
311.107005
XLogP
2.7368
TPSA
58.2200
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
23 / 4
Activity summary
EC50 unknown 0.22700000 nM
1 activity record(s) imported
InChIKey
RQDNAMSCIAQGKI-UHFFFAOYSA-N
SMILES
O=C(c1n[nH]c2c(F)cccc12)N1CCOc2ccccc2C1
Aliases
BDBM50647614 (preferred) 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(7-fluoro-2H-indazol-3-yl)methanone (source_name) BDBM50647614 (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:BDBM50647614 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50647614 Open - 10.7270/Q23J3JNB PMID: 39015266
PubChem CID171553673 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1n[nH]c2c(F)cccc12)N1CCOc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065189/BDB065189.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065189/BDB065189.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065189/BDB065189.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065189/BDB065189.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065189/BDB065189.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50647614 EC50 0.227 nM Very high DOI: 10.7270/Q23J3JNB
PMID: 39015266 		1