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BDBM50612695

E3L063109
Internal ID: BDB063109
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB063109/BDB063109.sdf
Basic Properties
Compound ID
E3L063109
Internal ID
BDB063109
Molecular formula
C20H14F6N4O4
Molecular weight
488.344000
Exact mass
488.091924
XLogP
2.8461
TPSA
106.3400
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 3
Activity summary
IC50 unknown 82.00000000 nM
1 activity record(s) imported
InChIKey
RABNJRDCQVHCQF-UHFFFAOYSA-N
SMILES
O=C(NCC(O)C(F)(F)F)c1cc(-c2ccc(OC(F)(F)F)cc2)nn(-c2cccnc2)c1=O
Aliases
BDBM50612695 (preferred) 3-oxo-2-pyridin-3-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)-6-[4-(trifluoromethoxy)phenyl]pyridazine-4-carboxamide (source_name) BDBM50612695 (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:BDBM50612695 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50612695 Open - 10.7270/Q2154N8M PMID: 36274276
PubChem CID142410899 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCC(O)C(F)(F)F)c1cc(-c2ccc(OC(F)(F)F)cc2)nn(-c2cccnc2)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063109/BDB063109.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063109/BDB063109.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063109/BDB063109.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063109/BDB063109.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063109/BDB063109.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50612695 IC50 82 nM High DOI: 10.7270/Q2154N8M
PMID: 36274276 		1