< Back to small molecule database

BDBM116411

E3L004625
Internal ID: BDB004625
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004625/BDB004625.sdf
Basic Properties
Compound ID
E3L004625
Internal ID
BDB004625
Molecular formula
C22H27N5O4
Molecular weight
425.489000
Exact mass
425.206304
XLogP
1.0062
TPSA
133.8300
HBA / HBD
8 / 4
Rotatable bonds
12
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 58.00000000 nM
1 activity record(s) imported
InChIKey
HZHFVDKWMSMXTO-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2c(NCc3cccc(OCCN(CCO)CCO)c3)ncnc12
Aliases
BDBM116411 (preferred) 4-[[3-[2-[Bis(2-hydroxyethyl)amino]ethoxy]phenyl]methylamino]quinazoline-8-carboxamide (source_name) BDBM116411 (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:BDBM116411 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116411 Open - 10.7270/Q21G0JZX
PubChem CID66762423 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c(NCc3cccc(OCCN(CCO)CCO)c3)ncnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004625/BDB004625.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004625/BDB004625.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004625/BDB004625.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004625/BDB004625.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004625/BDB004625.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116411 IC50 58 nM High DOI: 10.7270/Q21G0JZX 1