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BDBM50460778

E3L057022
Internal ID: BDB057022
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057022/BDB057022.sdf
Basic Properties
Compound ID
E3L057022
Internal ID
BDB057022
Molecular formula
C24H24FN9S
Molecular weight
489.584000
Exact mass
489.185941
XLogP
4.5462
TPSA
99.9200
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
35 / 6
Activity summary
IC50 < 4.00000000 nM
1 activity record(s) imported
InChIKey
YCQCAONBOQIGLE-UHFFFAOYSA-N
SMILES
Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(c3ccccn3)N3CCC(F)CC3)ns2)n1
Aliases
BDBM50460778 (preferred) 3-[(4-fluoropiperidin-1-yl)-pyridin-2-ylmethyl]-N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine (source_name) BDBM50460778 (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:BDBM50460778 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50460778 Open - 10.1016/j.bmcl.2018.02.037 PMID: 29545102
PubChem CID145970612 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(c3ccccn3)N3CCC(F)CC3)ns2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057022/BDB057022.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057022/BDB057022.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057022/BDB057022.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057022/BDB057022.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057022/BDB057022.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50460778 IC50 <4 nM Very high DOI: 10.1016/j.bmcl.2018.02.037
PMID: 29545102 		1