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BDBM116440

E3L004653
Internal ID: BDB004653
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004653/BDB004653.sdf
Basic Properties
Compound ID
E3L004653
Internal ID
BDB004653
Molecular formula
C19H21N5O3
Molecular weight
367.409000
Exact mass
367.164440
XLogP
1.8578
TPSA
125.3800
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 4900.00000000 nM
1 activity record(s) imported
InChIKey
SGZFLJKVODZGJM-UHFFFAOYSA-N
SMILES
COc1ccc(C(CN)Nc2ncnc3c(C(N)=O)cccc23)cc1OC
Aliases
BDBM116440 (preferred) 4-[[2-Amino-1-(3,4-dimethoxyphenyl)ethyl]amino]quinazoline-8-carboxamide (source_name) BDBM116440 (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:BDBM116440 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116440 Open - 10.7270/Q21G0JZX
PubChem CID46869252 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(CN)Nc2ncnc3c(C(N)=O)cccc23)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004653/BDB004653.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004653/BDB004653.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004653/BDB004653.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004653/BDB004653.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004653/BDB004653.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116440 IC50 4900 nM Low DOI: 10.7270/Q21G0JZX 1