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BDBM50328428

E3L052741
Internal ID: BDB052741
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052741/BDB052741.sdf
Basic Properties
Compound ID
E3L052741
Internal ID
BDB052741
Molecular formula
C22H21N5O3
Molecular weight
403.442000
Exact mass
403.164440
XLogP
3.7334
TPSA
89.7800
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 7310.00000000 nM
1 activity record(s) imported
InChIKey
UAVIDYPAYSLILU-UHFFFAOYSA-N
SMILES
COCC(=O)Nc1cccc(-c2cn3ccnc3c(Nc3ccc(OC)cc3)n2)c1
Aliases
BDBM50328428 (preferred) 2-methoxy-N-(3-(8-(4-methoxyphenylamino)imidazo[1,2-a]pyrazin-6-yl)phenyl)acetamide (source_name) BDBM50328428 (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:BDBM50328428 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50328428 Open - 10.1016/j.bmcl.2010.08.091 PMID: 20833547
PubChem CID52944583 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCC(=O)Nc1cccc(-c2cn3ccnc3c(Nc3ccc(OC)cc3)n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052741/BDB052741.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052741/BDB052741.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052741/BDB052741.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052741/BDB052741.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052741/BDB052741.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50328428 IC50 7310 nM Low DOI: 10.1016/j.bmcl.2010.08.091
PMID: 20833547 		1