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BDBM50612692

E3L063107
Internal ID: BDB063107
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB063107/BDB063107.sdf
Basic Properties
Compound ID
E3L063107
Internal ID
BDB063107
Molecular formula
C20H17ClFN3O3
Molecular weight
401.825000
Exact mass
401.094247
XLogP
2.8026
TPSA
84.2200
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 40.00000000 nM
1 activity record(s) imported
InChIKey
RFGRNBWAUZSMBN-UHFFFAOYSA-N
SMILES
CC(CO)NC(=O)c1cc(-c2ccc(Cl)cc2)nn(-c2cccc(F)c2)c1=O
Aliases
BDBM50612692 (preferred) 6-(4-chlorophenyl)-2-(3-fluorophenyl)-N-(2-hydroxy-1-methyl-ethyl)-3-oxo-pyridazine-4-carboxamide (source_name) BDBM50612692 (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:BDBM50612692 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50612692 Open - 10.7270/Q2154N8M PMID: 36274276
PubChem CID132167727 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(CO)NC(=O)c1cc(-c2ccc(Cl)cc2)nn(-c2cccc(F)c2)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063107/BDB063107.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063107/BDB063107.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063107/BDB063107.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063107/BDB063107.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063107/BDB063107.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50612692 IC50 40 nM High DOI: 10.7270/Q2154N8M
PMID: 36274276 		1