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6-Acetamido-4-(benzylamino)quinazoline-8-carboxamide

E3L004566
Internal ID: BDB004566
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004566/BDB004566.sdf
Basic Properties
Compound ID
E3L004566
Internal ID
BDB004566
Molecular formula
C18H17N5O2
Molecular weight
335.367000
Exact mass
335.138225
XLogP
2.2992
TPSA
110.0000
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 1400.00000000 nM
1 activity record(s) imported
InChIKey
PBZOQJHQALJMOK-UHFFFAOYSA-N
SMILES
CC(=O)Nc1cc(C(N)=O)c2ncnc(NCc3ccccc3)c2c1
Aliases
BDBM116350 (preferred) 6-Acetamido-4-(benzylamino)quinazoline-8-carboxamide (source_name) BDBM116350 (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:BDBM116350 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116350 Open - 10.7270/Q21G0JZX
PubChem CID66763428 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1cc(C(N)=O)c2ncnc(NCc3ccccc3)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004566/BDB004566.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004566/BDB004566.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004566/BDB004566.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004566/BDB004566.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004566/BDB004566.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116350 IC50 1400 nM Low DOI: 10.7270/Q21G0JZX 1