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BDBM50343936

E3L053256
Internal ID: BDB053256
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053256/BDB053256.sdf
Basic Properties
Compound ID
E3L053256
Internal ID
BDB053256
Molecular formula
C26H24N6OS
Molecular weight
468.586000
Exact mass
468.173230
XLogP
6.1411
TPSA
106.4900
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
Ki unknown 310.00000000 nM
1 activity record(s) imported
InChIKey
OAWUTXXHDFGWCY-UHFFFAOYSA-N
SMILES
Cc1cc(Nc2cc(-c3ccccc3)c(C#N)c(Sc3ccc(NC(=O)C(C)C)cc3)n2)[nH]n1
Aliases
BDBM50343936 (preferred) N-(4-(3-cyano-6-(5-methyl-1H-pyrazol-3-ylamino)-4-phenylpyridin-2-ylthio)phenyl)isobutyramide (source_name) BDBM50343936 (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:BDBM50343936 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50343936 Open - 10.1016/j.bmcl.2010.04.119 PMID: 20573509
PubChem CID54581705 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Nc2cc(-c3ccccc3)c(C#N)c(Sc3ccc(NC(=O)C(C)C)cc3)n2)[nH]n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053256/BDB053256.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053256/BDB053256.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053256/BDB053256.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053256/BDB053256.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053256/BDB053256.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50343936 Ki 310 nM Moderate DOI: 10.1016/j.bmcl.2010.04.119
PMID: 20573509 		1