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BDBM50603555

E3L062575
Internal ID: BDB062575
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB062575/BDB062575.sdf
Basic Properties
Compound ID
E3L062575
Internal ID
BDB062575
Molecular formula
C12H7Br2N3
Molecular weight
353.017000
Exact mass
350.900671
XLogP
3.9213
TPSA
30.1900
HBA / HBD
2 / 0
Rotatable bonds
1
Heavy atoms / rings
17 / 3
Activity summary
EC50 unknown 9.60000000 nM
1 activity record(s) imported
InChIKey
ZWIMHUHGTFSTQE-UHFFFAOYSA-N
SMILES
Brc1cccc(-c2nc3ccc(Br)cn3n2)c1
Aliases
BDBM50603555 (preferred) 6-Bromo-2-(3-bromophenyl)-[1,2,4]triazolo[1,5-a]pyridine (source_name) BDBM50603555 (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:BDBM50603555 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50603555 Open - 10.7270/Q2BP06WR PMID: 35123295
PubChem CID168291484 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Brc1cccc(-c2nc3ccc(Br)cn3n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062575/BDB062575.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062575/BDB062575.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062575/BDB062575.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062575/BDB062575.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062575/BDB062575.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50603555 EC50 9.6 nM Very high DOI: 10.7270/Q2BP06WR
PMID: 35123295 		1