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BDBM26301

E3L000894
Internal ID: BDB000894
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000894/BDB000894.sdf
Basic Properties
Compound ID
E3L000894
Internal ID
BDB000894
Molecular formula
C27H32FN7O3
Molecular weight
521.597000
Exact mass
521.255066
XLogP
3.8900
TPSA
128.2900
HBA / HBD
8 / 4
Rotatable bonds
14
Heavy atoms / rings
38 / 4
Activity summary
Ki unknown 980.00000000 nM
1 activity record(s) imported
InChIKey
XQWUFPUUHVVAIM-UHFFFAOYSA-N
SMILES
CCCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)n[nH]3)ncnc2c1
Aliases
BDBM26301 (preferred) N-(3-fluorophenyl)-2-{3-[(7-{3-[(2-hydroxyethyl)(propyl)amino]propoxy}quinazolin-4-yl)amino]-1H-pyrazol-5-yl}acetamide (source_name) BDBM26301 (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:BDBM26301 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM26301 Open - 10.1021/jm061335f PMID: 17373783
PubChem CID16221393 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)n[nH]3)ncnc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000894/BDB000894.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000894/BDB000894.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000894/BDB000894.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000894/BDB000894.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000894/BDB000894.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM26301 Ki 980 nM Moderate DOI: 10.1021/jm061335f
PMID: 17373783 		1