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BDBM116403

E3L004617
Internal ID: BDB004617
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004617/BDB004617.sdf
Basic Properties
Compound ID
E3L004617
Internal ID
BDB004617
Molecular formula
C19H20N4O3
Molecular weight
352.394000
Exact mass
352.153540
XLogP
2.3660
TPSA
99.3600
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 6200.00000000 nM
1 activity record(s) imported
InChIKey
GFZHGSPTJMHXMK-UHFFFAOYSA-N
SMILES
COCCOc1cccc(CNc2ncnc3c(C(N)=O)cccc23)c1
Aliases
BDBM116403 (preferred) 4-[[3-(2-Methoxyethoxy)phenyl]methylamino]quinazoline-8-carboxamide (source_name) BDBM116403 (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:BDBM116403 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116403 Open - 10.7270/Q21G0JZX
PubChem CID66763206 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCOc1cccc(CNc2ncnc3c(C(N)=O)cccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004617/BDB004617.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004617/BDB004617.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004617/BDB004617.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004617/BDB004617.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004617/BDB004617.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116403 IC50 6200 nM Low DOI: 10.7270/Q21G0JZX 1