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BDBM50543543

E3L060026
Internal ID: BDB060026
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB060026/BDB060026.sdf
Basic Properties
Compound ID
E3L060026
Internal ID
BDB060026
Molecular formula
C20H21N5O4
Molecular weight
395.419000
Exact mass
395.159354
XLogP
2.5953
TPSA
116.6000
HBA / HBD
8 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 172.00000000 nM
1 activity record(s) imported
InChIKey
ONWUZLTWJSDCTN-UHFFFAOYSA-N
SMILES
Cc1noc(C)c1-c1cnc(N)c(Oc2ccc(C(=O)N3CCOCC3)cc2)n1
Aliases
BDBM50543543 (preferred) [4-[3-Amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]oxyphenyl]-morpholin-4-ylmethanone (source_name) BDBM50543543 (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:BDBM50543543 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50543543 Open - 10.1016/j.bmc.2020.115351 PMID: 32035750
PubChem CID156021300 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc(C)c1-c1cnc(N)c(Oc2ccc(C(=O)N3CCOCC3)cc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060026/BDB060026.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060026/BDB060026.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060026/BDB060026.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060026/BDB060026.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060026/BDB060026.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50543543 IC50 172 nM Moderate DOI: 10.1016/j.bmc.2020.115351
PMID: 32035750 		1