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BDBM50027186

E3L044561
Internal ID: BDB044561
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB044561/BDB044561.sdf
Basic Properties
Compound ID
E3L044561
Internal ID
BDB044561
Molecular formula
C28H29FN6O4S
Molecular weight
564.643000
Exact mass
564.195503
XLogP
3.8552
TPSA
121.7300
HBA / HBD
10 / 3
Rotatable bonds
14
Heavy atoms / rings
40 / 4
Activity summary
IC50 < 1.00000000 nM
1 activity record(s) imported
InChIKey
MQKDXIHEYWTCLH-UHFFFAOYSA-N
SMILES
C#CCN(CCO)CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)c2cc1OC
Aliases
BDBM50027186 (preferred) N-(3-fluorophenyl)-2-[2-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide (source_name) BDBM50027186 (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:BDBM50027186 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50027186 Open - 10.1021/jm050786h PMID: 16451062
PubChem CID11577723 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#CCN(CCO)CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)c2cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044561/BDB044561.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044561/BDB044561.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044561/BDB044561.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044561/BDB044561.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044561/BDB044561.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50027186 IC50 <1 nM Very high DOI: 10.1021/jm050786h
PMID: 16451062 		1