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BDBM116748

E3L004923
Internal ID: BDB004923
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004923/BDB004923.sdf
Basic Properties
Compound ID
E3L004923
Internal ID
BDB004923
Molecular formula
C23H22N6O3
Molecular weight
430.468000
Exact mass
430.175339
XLogP
1.6767
TPSA
137.5000
HBA / HBD
6 / 4
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 44.00000000 nM
1 activity record(s) imported
InChIKey
GJTZJJVUDPIOOX-UHFFFAOYSA-N
SMILES
CC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)C2=C[NH+]([O-])CC=C2)c1
Aliases
BDBM116748 (preferred) 4-[1-[3-[(1-Oxido-1,2-dihydropyridin-1-ium-5-carbonyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide (source_name) BDBM116748 (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:BDBM116748 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116748 Open - 10.7270/Q21G0JZX
PubChem CID77014390 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)C2=C[NH+]([O-])CC=C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004923/BDB004923.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004923/BDB004923.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004923/BDB004923.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004923/BDB004923.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004923/BDB004923.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116748 IC50 44 nM High DOI: 10.7270/Q21G0JZX 1