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Necrostatin-1s

E3L050241
Internal ID: BDB050241
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB050241/BDB050241.sdf
Basic Properties
Compound ID
E3L050241
Internal ID
BDB050241
Molecular formula
C13H12ClN3O2
Molecular weight
277.711000
Exact mass
277.061804
XLogP
1.9140
TPSA
65.2000
HBA / HBD
2 / 2
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
IC50 > 3000.00000000 nM
1 activity record(s) imported
InChIKey
WIKGAEMMNQTUGL-UHFFFAOYSA-N
SMILES
CN1C(=O)NC(Cc2c[nH]c3c(Cl)cccc23)C1=O
Aliases
BDBM50263057 (preferred) Necrostatin-1s (source_name) BDBM50263057 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14965 AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6
Aurora kinase A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50263057 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50263057 Open - 10.1021/acs.jmedchem.7b01449 PMID: 29437386
PubChem CID643953 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)NC(Cc2c[nH]c3c(Cl)cccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050241/BDB050241.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050241/BDB050241.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050241/BDB050241.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050241/BDB050241.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050241/BDB050241.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50263057 IC50 >3000 nM Low DOI: 10.1021/acs.jmedchem.7b01449
PMID: 29437386 		1