< Back to small molecule database

BDBM50348641

E3L053479
Internal ID: BDB053479
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053479/BDB053479.sdf
Basic Properties
Compound ID
E3L053479
Internal ID
BDB053479
Molecular formula
C15H15N7S2
Molecular weight
357.468000
Exact mass
357.083035
XLogP
3.7399
TPSA
83.7900
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 22.00000000 nM
1 activity record(s) imported
InChIKey
VMQIKSUBUKPMBA-UHFFFAOYSA-N
SMILES
CCSc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C)ns2)n1
Aliases
BDBM50348641 (preferred) N-[6-ethylsulfanyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-methyl-1,2-thiazol-5-amine (source_name) BDBM50348641 (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:BDBM50348641 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50348641 Open - 10.1016/j.bmcl.2010.07.008 PMID: 20674350
PubChem CID25094243 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCSc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C)ns2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053479/BDB053479.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053479/BDB053479.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053479/BDB053479.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053479/BDB053479.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053479/BDB053479.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50348641 IC50 22 nM High DOI: 10.1016/j.bmcl.2010.07.008
PMID: 20674350 		1