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BDBM50628139

E3L064089
Internal ID: BDB064089
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB064089/BDB064089.sdf
Basic Properties
Compound ID
E3L064089
Internal ID
BDB064089
Molecular formula
C15H15N5O2S
Molecular weight
329.385000
Exact mass
329.094646
XLogP
0.7566
TPSA
90.1200
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
EC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
BMWQTJNKPBNXIJ-JYRVWZFOSA-N
SMILES
CC(=O)NCCN1C(=O)/C(=C/c2n[nH]c3ccccc23)NC1=S
Aliases
BDBM50628139 (preferred) BDBM50628139 (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:BDBM50628139 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50628139 Open - 10.1016/j.bmcl.2023.129383 PMID: 37348572
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NCCN1C(=O)/C(=C/c2n[nH]c3ccccc23)NC1=S keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064089/BDB064089.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064089/BDB064089.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064089/BDB064089.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064089/BDB064089.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064089/BDB064089.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50628139 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2023.129383
PMID: 37348572 		1