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BDBM50224744

E3L048895
Internal ID: BDB048895
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048895/BDB048895.sdf
Basic Properties
Compound ID
E3L048895
Internal ID
BDB048895
Molecular formula
C20H27N5O3
Molecular weight
385.468000
Exact mass
385.211390
XLogP
1.3914
TPSA
71.0300
HBA / HBD
7 / 0
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 98000.00000000 nM
1 activity record(s) imported
InChIKey
ADDGLIWAHQSILK-UHFFFAOYSA-N
SMILES
COc1cc2ncnc(N3CCN(CC(=O)N4CCCC4)CC3)c2cc1OC
Aliases
BDBM50224744 (preferred) 2-(4-(6,7-Dimethoxyquinazolin-4-yl)piperazin-1-yl)-1-(pyrrolidin-1-yl)ethanone (source_name) BDBM50224744 (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:BDBM50224744 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50224744 Open - 10.1016/j.bmcl.2007.09.076 PMID: 17933533
PubChem CID44433668 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2ncnc(N3CCN(CC(=O)N4CCCC4)CC3)c2cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048895/BDB048895.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048895/BDB048895.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048895/BDB048895.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048895/BDB048895.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048895/BDB048895.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50224744 IC50 98000 nM Low DOI: 10.1016/j.bmcl.2007.09.076
PMID: 17933533 		1