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BDBM50381990

E3L054547
Internal ID: BDB054547
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054547/BDB054547.sdf
Basic Properties
Compound ID
E3L054547
Internal ID
BDB054547
Molecular formula
C22H26N8O2S
Molecular weight
466.571000
Exact mass
466.189943
XLogP
3.4178
TPSA
113.4700
HBA / HBD
8 / 2
Rotatable bonds
7
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 836.00000000 nM
1 activity record(s) imported
InChIKey
VDBPPXVERWJWQR-UHFFFAOYSA-N
SMILES
Cc1cn2c(-c3cnn(CC(=O)O)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
Aliases
BDBM50381990 (preferred) 2-[4-[6-Methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetic acid (source_name) BDBM50381990 (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:BDBM50381990 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50381990 Open - 10.1016/j.bmcl.2012.03.051 PMID: 22503250
PubChem CID44177630 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cn2c(-c3cnn(CC(=O)O)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054547/BDB054547.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054547/BDB054547.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054547/BDB054547.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054547/BDB054547.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054547/BDB054547.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50381990 IC50 836 nM Moderate DOI: 10.1016/j.bmcl.2012.03.051
PMID: 22503250 		1