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BDBM50603563

E3L062583
Internal ID: BDB062583
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB062583/BDB062583.sdf
Basic Properties
Compound ID
E3L062583
Internal ID
BDB062583
Molecular formula
C13H7BrN4
Molecular weight
299.131000
Exact mass
297.985408
XLogP
3.0305
TPSA
53.9800
HBA / HBD
3 / 0
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
EC50 unknown 23.00000000 nM
1 activity record(s) imported
InChIKey
MVMAFHOUFGMTQD-UHFFFAOYSA-N
SMILES
N#Cc1ccc2nc(-c3ccc(Br)cc3)nn2c1
Aliases
BDBM50603563 (preferred) 2-(4-Bromophenyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile (source_name) BDBM50603563 (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:BDBM50603563 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50603563 Open - 10.7270/Q2BP06WR PMID: 35123295
PubChem CID82567322 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc2nc(-c3ccc(Br)cc3)nn2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062583/BDB062583.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062583/BDB062583.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062583/BDB062583.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062583/BDB062583.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062583/BDB062583.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50603563 EC50 23 nM High DOI: 10.7270/Q2BP06WR
PMID: 35123295 		1