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BDBM50628118

E3L064068
Internal ID: BDB064068
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB064068/BDB064068.sdf
Basic Properties
Compound ID
E3L064068
Internal ID
BDB064068
Molecular formula
C13H9BrN6S
Molecular weight
361.228000
Exact mass
359.979277
XLogP
3.3138
TPSA
71.7600
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
21 / 4
Activity summary
EC50 unknown 2800.00000000 nM
1 activity record(s) imported
InChIKey
XSTHTUXWDAZIDE-UHFFFAOYSA-N
SMILES
Cc1cc(-c2nnc3sc(-c4ccccc4Br)nn23)[nH]n1
Aliases
BDBM50628118 (preferred) 6-(2-bromophenyl)-3-(3-methyl-1H-pyrazol-5-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (source_name) BDBM50628118 (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:BDBM50628118 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50628118 Open - 10.1016/j.bmcl.2023.129383 PMID: 37348572
PubChem CID30370894 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2nnc3sc(-c4ccccc4Br)nn23)[nH]n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064068/BDB064068.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064068/BDB064068.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064068/BDB064068.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064068/BDB064068.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064068/BDB064068.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50628118 EC50 2800 nM Low DOI: 10.1016/j.bmcl.2023.129383
PMID: 37348572 		1