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BDBM50382023

E3L054578
Internal ID: BDB054578
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054578/BDB054578.sdf
Basic Properties
Compound ID
E3L054578
Internal ID
BDB054578
Molecular formula
C25H31N9O2S
Molecular weight
521.651000
Exact mass
521.232142
XLogP
2.9460
TPSA
105.7100
HBA / HBD
9 / 1
Rotatable bonds
7
Heavy atoms / rings
37 / 6
Activity summary
IC50 > 3000.00000000 nM
1 activity record(s) imported
InChIKey
OTARCJGWWAIHGA-UHFFFAOYSA-N
SMILES
Cc1cn2c(-c3cnn(CC(=O)N4CCOCC4)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
Aliases
BDBM50382023 (preferred) 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]-1-morpholin-4-ylethanone (source_name) BDBM50382023 (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:BDBM50382023 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50382023 Open - 10.1016/j.bmcl.2012.03.051 PMID: 22503250
PubChem CID59503511 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cn2c(-c3cnn(CC(=O)N4CCOCC4)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054578/BDB054578.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054578/BDB054578.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054578/BDB054578.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054578/BDB054578.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054578/BDB054578.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50382023 IC50 >3000 nM Low DOI: 10.1016/j.bmcl.2012.03.051
PMID: 22503250 		1