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Necrostatin-1

E3L001949
Internal ID: BDB001949
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB001949/BDB001949.sdf
Basic Properties
Compound ID
E3L001949
Internal ID
BDB001949
Molecular formula
C13H13N3OS
Molecular weight
259.334000
Exact mass
259.077933
XLogP
1.4255
TPSA
48.1300
HBA / HBD
2 / 2
Rotatable bonds
2
Heavy atoms / rings
18 / 3
Activity summary
EC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
TXUWMXQFNYDOEZ-UHFFFAOYSA-N
SMILES
CN1C(=O)C(Cc2c[nH]c3ccccc23)NC1=S
Aliases
BDBM36371 (preferred) Necrostatin-1 (source_name) BDBM36371 (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:BDBM36371 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM36371 Open - 10.1016/j.bmcl.2023.129383 PMID: 37348572
PubChem CID2828334 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)C(Cc2c[nH]c3ccccc23)NC1=S keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001949/BDB001949.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001949/BDB001949.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001949/BDB001949.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001949/BDB001949.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001949/BDB001949.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM36371 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2023.129383
PMID: 37348572 		1