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BDBM50460788

E3L057032
Internal ID: BDB057032
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057032/BDB057032.sdf
Basic Properties
Compound ID
E3L057032
Internal ID
BDB057032
Molecular formula
C20H18N8OS
Molecular weight
418.486000
Exact mass
418.132428
XLogP
3.6223
TPSA
105.9100
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 5
Activity summary
IC50 < 4.00000000 nM
1 activity record(s) imported
InChIKey
BOZCXHJHINBWSL-UHFFFAOYSA-N
SMILES
COc1cccc(Cc2cc(Nc3nc(C)cn4c(-c5cn[nH]c5)cnc34)sn2)n1
Aliases
BDBM50460788 (preferred) 3-[(6-methoxy-2-pyridinyl)methyl]-N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine (source_name) BDBM50460788 (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:BDBM50460788 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50460788 Open - 10.1016/j.bmcl.2018.02.037 PMID: 29545102
PubChem CID58282865 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(Cc2cc(Nc3nc(C)cn4c(-c5cn[nH]c5)cnc34)sn2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057032/BDB057032.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057032/BDB057032.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057032/BDB057032.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057032/BDB057032.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057032/BDB057032.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50460788 IC50 <4 nM Very high DOI: 10.1016/j.bmcl.2018.02.037
PMID: 29545102 		1