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BDBM50628129

E3L064079
Internal ID: BDB064079
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB064079/BDB064079.sdf
Basic Properties
Compound ID
E3L064079
Internal ID
BDB064079
Molecular formula
C10H9N3OS
Molecular weight
219.269000
Exact mass
219.046633
XLogP
0.7690
TPSA
45.2300
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
15 / 2
Activity summary
EC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
DDZJGQSVQONJTH-VURMDHGXSA-N
SMILES
CN1C(=O)/C(=C/c2ccccn2)NC1=S
Aliases
BDBM50628129 (preferred) (5Z)-3-methyl-5-(pyridin-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one (source_name) BDBM50628129 (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:BDBM50628129 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50628129 Open - 10.1016/j.bmcl.2023.129383 PMID: 37348572
PubChem CID89524365 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)/C(=C/c2ccccn2)NC1=S keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064079/BDB064079.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064079/BDB064079.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064079/BDB064079.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064079/BDB064079.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064079/BDB064079.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50628129 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2023.129383
PMID: 37348572 		1