< Back to small molecule database

BDBM116754

E3L004929
Internal ID: BDB004929
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004929/BDB004929.sdf
Basic Properties
Compound ID
E3L004929
Internal ID
BDB004929
Molecular formula
C20H18N6O
Molecular weight
358.405000
Exact mass
358.154209
XLogP
2.7786
TPSA
98.7200
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 300.00000000 nM
1 activity record(s) imported
InChIKey
ZOAQMCSHCNWYTR-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2c(NC(Cn3ccnc3)c3ccccc3)ncnc12
Aliases
BDBM116754 (preferred) 4-[(2-Imidazol-1-yl-1-phenylethyl)amino]quinazoline-8-carboxamide (source_name) BDBM116754 (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:BDBM116754 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116754 Open - 10.7270/Q21G0JZX
PubChem CID66763023 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c(NC(Cn3ccnc3)c3ccccc3)ncnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004929/BDB004929.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004929/BDB004929.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004929/BDB004929.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004929/BDB004929.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004929/BDB004929.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116754 IC50 300 nM Moderate DOI: 10.7270/Q21G0JZX 1