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BDBM50388005

E3L054826
Internal ID: BDB054826
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB054826/BDB054826.sdf
Basic Properties
Compound ID
E3L054826
Internal ID
BDB054826
Molecular formula
C12H9N3OS
Molecular weight
243.291000
Exact mass
243.046633
XLogP
1.5131
TPSA
56.9200
HBA / HBD
2 / 3
Rotatable bonds
1
Heavy atoms / rings
17 / 3
Activity summary
EC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
TZKUYIZWDAKOCL-UHFFFAOYSA-N
SMILES
O=C1NC(=S)NC1=Cc1c[nH]c2ccccc12
Aliases
BDBM50388005 (preferred) BDBM50388005 (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:BDBM50388005 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50388005 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 O=C1NC(=S)NC1=Cc1c[nH]c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054826/BDB054826.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054826/BDB054826.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054826/BDB054826.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054826/BDB054826.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054826/BDB054826.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50388005 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2023.129383
PMID: 37348572 		1