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BDBM50467020

E3L057341
Internal ID: BDB057341
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057341/BDB057341.sdf
Basic Properties
Compound ID
E3L057341
Internal ID
BDB057341
Molecular formula
C18H20N4O4S3
Molecular weight
452.583000
Exact mass
452.064668
XLogP
3.7372
TPSA
130.3900
HBA / HBD
6 / 4
Rotatable bonds
6
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 32.00000000 nM
1 activity record(s) imported
InChIKey
YKWYZJMMPLDDJZ-UHFFFAOYSA-N
SMILES
CNC(=O)Nc1sc2c(C(C)C)cc(NS(=O)(=O)c3cccs3)cc2c1C(N)=O
Aliases
BDBM50467020 (preferred) 2-(Methylcarbamoylamino)-7-propan-2-yl-5-(thiophen-2-ylsulfonylamino)-1-benzothiophene-3-carboxamide (source_name) BDBM50467020 (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:BDBM50467020 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50467020 Open - 10.1016/j.bmcl.2018.05.064 PMID: 30143423
PubChem CID145990292 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)Nc1sc2c(C(C)C)cc(NS(=O)(=O)c3cccs3)cc2c1C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057341/BDB057341.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057341/BDB057341.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057341/BDB057341.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057341/BDB057341.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057341/BDB057341.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50467020 IC50 32 nM High DOI: 10.1016/j.bmcl.2018.05.064
PMID: 30143423 		1