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BDBM50469184

E3L057443
Internal ID: BDB057443
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057443/BDB057443.sdf
Basic Properties
Compound ID
E3L057443
Internal ID
BDB057443
Molecular formula
C19H17N5O
Molecular weight
331.379000
Exact mass
331.143310
XLogP
4.0805
TPSA
75.7200
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 25.00000000 nM
1 activity record(s) imported
InChIKey
AKXYAVRNJXIEON-UHFFFAOYSA-N
SMILES
COc1cccc2c(Nc3cc(C)[nH]n3)nc(-c3ccccc3)nc12
Aliases
BDBM50469184 (preferred) 8-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-phenylquinazolin-4-amine (source_name) BDBM50469184 (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:BDBM50469184 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50469184 Open - 10.1016/j.ejmech.2018.08.053 PMID: 30196060
PubChem CID145987193 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc2c(Nc3cc(C)[nH]n3)nc(-c3ccccc3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057443/BDB057443.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057443/BDB057443.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057443/BDB057443.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057443/BDB057443.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057443/BDB057443.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50469184 IC50 25 nM High DOI: 10.1016/j.ejmech.2018.08.053
PMID: 30196060 		1