< Back to small molecule database

BDBM116750

E3L004925
Internal ID: BDB004925
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004925/BDB004925.sdf
Basic Properties
Compound ID
E3L004925
Internal ID
BDB004925
Molecular formula
C25H24N6O3
Molecular weight
456.506000
Exact mass
456.190989
XLogP
3.9478
TPSA
132.1200
HBA / HBD
7 / 3
Rotatable bonds
8
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 0.47000000 nM
1 activity record(s) imported
InChIKey
OZKLXNJWZUXQAC-UHFFFAOYSA-N
SMILES
CCOc1cc(C(=O)Nc2cccc(C(C)Nc3ncnc4c(C(N)=O)cccc34)c2)ccn1
Aliases
BDBM116750 (preferred) 4-[1-[3-[(2-Ethoxypyridine-4-carbonyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide (source_name) BDBM116750 (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:BDBM116750 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116750 Open - 10.7270/Q21G0JZX
PubChem CID66763824 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc(C(=O)Nc2cccc(C(C)Nc3ncnc4c(C(N)=O)cccc34)c2)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004925/BDB004925.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004925/BDB004925.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004925/BDB004925.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004925/BDB004925.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004925/BDB004925.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116750 IC50 0.47 nM Very high DOI: 10.7270/Q21G0JZX 1