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BDBM50628130

E3L064080
Internal ID: BDB064080
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB064080/BDB064080.sdf
Basic Properties
Compound ID
E3L064080
Internal ID
BDB064080
Molecular formula
C11H8N4OS
Molecular weight
244.279000
Exact mass
244.041882
XLogP
0.9081
TPSA
69.8100
HBA / HBD
3 / 3
Rotatable bonds
1
Heavy atoms / rings
17 / 3
Activity summary
EC50 unknown 163.00000000 nM
1 activity record(s) imported
InChIKey
XGFRTEROZFEHEV-UITAMQMPSA-N
SMILES
O=C1NC(=S)N/C1=C\c1n[nH]c2ccccc12
Aliases
BDBM50628130 (preferred) BDBM50628130 (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:BDBM50628130 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50628130 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)N/C1=C\c1n[nH]c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064080/BDB064080.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064080/BDB064080.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064080/BDB064080.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064080/BDB064080.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064080/BDB064080.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50628130 EC50 163 nM Moderate DOI: 10.1016/j.bmcl.2023.129383
PMID: 37348572 		1