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BDBM50382013

E3L054568
Internal ID: BDB054568
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054568/BDB054568.sdf
Basic Properties
Compound ID
E3L054568
Internal ID
BDB054568
Molecular formula
C27H28FN9OS
Molecular weight
545.648000
Exact mass
545.212156
XLogP
4.8650
TPSA
105.2700
HBA / HBD
8 / 2
Rotatable bonds
8
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 198.00000000 nM
1 activity record(s) imported
InChIKey
MFRXDBPALKWKBL-UHFFFAOYSA-N
SMILES
Cc1cn2c(-c3cnn(CC(=O)Nc4ccccc4F)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
Aliases
BDBM50382013 (preferred) N-(2-fluorophenyl)-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) BDBM50382013 (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:BDBM50382013 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50382013 Open - 10.1016/j.bmcl.2012.03.051 PMID: 22503250
PubChem CID59503732 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cn2c(-c3cnn(CC(=O)Nc4ccccc4F)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054568/BDB054568.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054568/BDB054568.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054568/BDB054568.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054568/BDB054568.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054568/BDB054568.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50382013 IC50 198 nM Moderate DOI: 10.1016/j.bmcl.2012.03.051
PMID: 22503250 		1