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BDBM116736

E3L004914
Internal ID: BDB004914
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004914/BDB004914.sdf
Basic Properties
Compound ID
E3L004914
Internal ID
BDB004914
Molecular formula
C28H30N6O3
Molecular weight
498.587000
Exact mass
498.237939
XLogP
2.9769
TPSA
121.4100
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 0.38000000 nM
1 activity record(s) imported
InChIKey
NWDPAGBWBJBPGW-UHFFFAOYSA-N
SMILES
CC(NC1=NC=NC2C(C(N)=O)=CCC=C12)c1cccc(NC(=O)c2ccc(N3CCOCC3)cc2)c1
Aliases
BDBM116736 (preferred) 4-[1-[3-[(4-morpholin-4-ylbenzoyl)amino]phenyl]ethylimino]-6,8a-dihydro-3H-quinazoline-8-carboxamide (source_name) BDBM116736 (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:BDBM116736 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116736 Open - 10.7270/Q21G0JZX
PubChem CID136277830 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(NC1=NC=NC2C(C(N)=O)=CCC=C12)c1cccc(NC(=O)c2ccc(N3CCOCC3)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004914/BDB004914.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004914/BDB004914.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004914/BDB004914.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004914/BDB004914.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004914/BDB004914.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116736 IC50 0.38 nM Very high DOI: 10.7270/Q21G0JZX 1