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BDBM50629817

E3L064198
Internal ID: BDB064198
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB064198/BDB064198.sdf
Basic Properties
Compound ID
E3L064198
Internal ID
BDB064198
Molecular formula
C26H28N8O
Molecular weight
468.565000
Exact mass
468.238608
XLogP
3.9482
TPSA
102.0700
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 1.50000000 nM
1 activity record(s) imported
InChIKey
CXLKFIKCHUFPKF-UHFFFAOYSA-N
SMILES
C=CC(=O)Nc1cccc(-c2nc(Nc3cc(C)[nH]n3)c3ccc(N4CCN(C)CC4)cc3n2)c1
Aliases
BDBM50629817 (preferred) N-[3-[7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide (source_name) BDBM50629817 (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:BDBM50629817 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50629817 Open - 10.1016/j.ejmech.2023.115457 PMID: 37207533
PubChem CID172439753 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)Nc1cccc(-c2nc(Nc3cc(C)[nH]n3)c3ccc(N4CCN(C)CC4)cc3n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064198/BDB064198.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064198/BDB064198.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064198/BDB064198.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064198/BDB064198.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064198/BDB064198.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50629817 IC50 1.5 nM Very high DOI: 10.1016/j.ejmech.2023.115457
PMID: 37207533 		1