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BDBM50628122

E3L064072
Internal ID: BDB064072
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB064072/BDB064072.sdf
Basic Properties
Compound ID
E3L064072
Internal ID
BDB064072
Molecular formula
C14H13N3OS
Molecular weight
271.345000
Exact mass
271.077933
XLogP
1.8657
TPSA
37.2700
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
19 / 3
Activity summary
EC50 unknown 858.00000000 nM
1 activity record(s) imported
InChIKey
BOMLJIOFUOQOPT-XFFZJAGNSA-N
SMILES
CN1C(=O)/C(=C/c2cn(C)c3ccccc23)NC1=S
Aliases
BDBM50628122 (preferred) (5Z)-3-methyl-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one (source_name) BDBM50628122 (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:BDBM50628122 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50628122 Open - 10.1016/j.bmcl.2023.129383 PMID: 37348572
PubChem CID172465362 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)/C(=C/c2cn(C)c3ccccc23)NC1=S keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064072/BDB064072.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064072/BDB064072.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064072/BDB064072.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064072/BDB064072.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064072/BDB064072.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50628122 EC50 858 nM Moderate DOI: 10.1016/j.bmcl.2023.129383
PMID: 37348572 		1