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BDBM50629821

E3L064202
Internal ID: BDB064202
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB064202/BDB064202.sdf
Basic Properties
Compound ID
E3L064202
Internal ID
BDB064202
Molecular formula
C25H25N7O2
Molecular weight
455.522000
Exact mass
455.206973
XLogP
4.0330
TPSA
108.0600
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 2.70000000 nM
1 activity record(s) imported
InChIKey
KPIURTQNXMGHHR-UHFFFAOYSA-N
SMILES
C=CC(=O)Nc1ccc(-c2nc(Nc3cc(C)[nH]n3)c3ccc(N4CCOCC4)cc3n2)cc1
Aliases
BDBM50629821 (preferred) N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-morpholin-4-ylquinazolin-2-yl]phenyl]prop-2-enamide (source_name) BDBM50629821 (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:BDBM50629821 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50629821 Open - 10.1016/j.ejmech.2023.115457 PMID: 37207533
PubChem CID172463541 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)Nc1ccc(-c2nc(Nc3cc(C)[nH]n3)c3ccc(N4CCOCC4)cc3n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064202/BDB064202.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064202/BDB064202.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064202/BDB064202.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064202/BDB064202.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064202/BDB064202.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50629821 IC50 2.7 nM Very high DOI: 10.1016/j.ejmech.2023.115457
PMID: 37207533 		1