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BDBM50224746

E3L048897
Internal ID: BDB048897
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048897/BDB048897.sdf
Basic Properties
Compound ID
E3L048897
Internal ID
BDB048897
Molecular formula
C23H27N5O3
Molecular weight
421.501000
Exact mass
421.211390
XLogP
2.4320
TPSA
71.0300
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 16500.00000000 nM
1 activity record(s) imported
InChIKey
LXDUHHAIMOHGDE-UHFFFAOYSA-N
SMILES
COc1cc2ncnc(N3CCN(CC(=O)N(C)c4ccccc4)CC3)c2cc1OC
Aliases
BDBM50224746 (preferred) 2-(4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl)-N-methyl-N-phenylacetamide (source_name) BDBM50224746 (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:BDBM50224746 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50224746 Open - 10.1016/j.bmcl.2007.09.076 PMID: 17933533
PubChem CID44433669 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2ncnc(N3CCN(CC(=O)N(C)c4ccccc4)CC3)c2cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048897/BDB048897.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048897/BDB048897.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048897/BDB048897.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048897/BDB048897.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048897/BDB048897.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50224746 IC50 16500 nM Low DOI: 10.1016/j.bmcl.2007.09.076
PMID: 17933533 		1