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BDBM50628137

E3L064087
Internal ID: BDB064087
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB064087/BDB064087.sdf
Basic Properties
Compound ID
E3L064087
Internal ID
BDB064087
Molecular formula
C17H12N4OS
Molecular weight
320.377000
Exact mass
320.073182
XLogP
2.8251
TPSA
61.0200
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
EC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
OWTZAIVJAMHVBR-GDNBJRDFSA-N
SMILES
O=C1/C(=C/c2n[nH]c3ccccc23)NC(=S)N1c1ccccc1
Aliases
BDBM50628137 (preferred) BDBM50628137 (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:BDBM50628137 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50628137 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=C1/C(=C/c2n[nH]c3ccccc23)NC(=S)N1c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064087/BDB064087.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064087/BDB064087.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064087/BDB064087.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064087/BDB064087.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064087/BDB064087.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50628137 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2023.129383
PMID: 37348572 		1