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BDBM50381996

E3L054553
Internal ID: BDB054553
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054553/BDB054553.sdf
Basic Properties
Compound ID
E3L054553
Internal ID
BDB054553
Molecular formula
C27H27F2N9OS
Molecular weight
563.638000
Exact mass
563.202734
XLogP
5.0041
TPSA
105.2700
HBA / HBD
8 / 2
Rotatable bonds
8
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 122.00000000 nM
1 activity record(s) imported
InChIKey
OPFNFKIYQOOQMS-UHFFFAOYSA-N
SMILES
Cc1cn2c(-c3cnn(CC(=O)Nc4cccc(F)c4F)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
Aliases
BDBM50381996 (preferred) N-(2,3-difluorophenyl)-2-[4-[6-methyl-8-[[3-(piperidin-1-ylmethyl)-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide (source_name) BDBM50381996 (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:BDBM50381996 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50381996 Open - 10.1016/j.bmcl.2012.03.051 PMID: 22503250
PubChem CID59503711 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cn2c(-c3cnn(CC(=O)Nc4cccc(F)c4F)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054553/BDB054553.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054553/BDB054553.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054553/BDB054553.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054553/BDB054553.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054553/BDB054553.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50381996 IC50 122 nM Moderate DOI: 10.1016/j.bmcl.2012.03.051
PMID: 22503250 		1