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BDBM116409

E3L004623
Internal ID: BDB004623
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004623/BDB004623.sdf
Basic Properties
Compound ID
E3L004623
Internal ID
BDB004623
Molecular formula
C18H18N4O3
Molecular weight
338.367000
Exact mass
338.137890
XLogP
2.3580
TPSA
99.3600
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 341.00000000 nM
1 activity record(s) imported
InChIKey
YGBGPKSNWCTBOS-UHFFFAOYSA-N
SMILES
COc1ccc(OC)c(CNc2ncnc3c(C(N)=O)cccc23)c1
Aliases
BDBM116409 (preferred) 4-[(2,5-Dimethoxyphenyl)methylamino]quinazoline-8-carboxamide (source_name) BDBM116409 (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:BDBM116409 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116409 Open - 10.7270/Q21G0JZX
PubChem CID66762432 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(OC)c(CNc2ncnc3c(C(N)=O)cccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004623/BDB004623.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004623/BDB004623.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004623/BDB004623.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004623/BDB004623.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004623/BDB004623.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116409 IC50 341 nM Moderate DOI: 10.7270/Q21G0JZX 1