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BDBM50489128

E3L057684
Internal ID: BDB057684
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057684/BDB057684.sdf
Basic Properties
Compound ID
E3L057684
Internal ID
BDB057684
Molecular formula
C21H23N5O
Molecular weight
361.449000
Exact mass
361.190260
XLogP
3.2898
TPSA
66.2900
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
Ki < 100000.00000000 nM
1 activity record(s) imported
InChIKey
XLNDVZHABMGNEZ-UHFFFAOYSA-N
SMILES
Cc1cccn2cc(CN(Cc3nc4ccccc4c(=O)[nH]3)C(C)C)nc12
Aliases
BDBM50489128 (preferred) 2-[[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl-propan-2-ylamino]methyl]-3H-quinazolin-4-one (source_name) BDBM50489128 (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:BDBM50489128 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50489128 Open - 10.1007/s00044-013-0547-y
PubChem CID136245248 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccn2cc(CN(Cc3nc4ccccc4c(=O)[nH]3)C(C)C)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057684/BDB057684.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057684/BDB057684.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057684/BDB057684.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057684/BDB057684.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057684/BDB057684.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50489128 Ki <100000 nM Uncertain DOI: 10.1007/s00044-013-0547-y 1