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BDBM26297

E3L000890
Internal ID: BDB000890
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000890/BDB000890.sdf
Basic Properties
Compound ID
E3L000890
Internal ID
BDB000890
Molecular formula
C26H29F2N7O3
Molecular weight
525.560000
Exact mass
525.229994
XLogP
3.6390
TPSA
128.2900
HBA / HBD
8 / 4
Rotatable bonds
13
Heavy atoms / rings
38 / 4
Activity summary
Ki unknown 160.00000000 nM
2 activity record(s) imported
InChIKey
CNWZWPQCJCOBHA-UHFFFAOYSA-N
SMILES
CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)n[nH]3)ncnc2c1
Aliases
BDBM26297 (preferred) N-(2,3-difluorophenyl)-2-{3-[(7-{3-[ethyl(2-hydroxyethyl)amino]propoxy}-quinazolin-4-yl)amino]-1H-pyrazol-5-yl}acetamide (source_name) BDBM26297 (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:BDBM26297 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM26297 Open - 10.1021/jm061335f; 10.1021/jm8012129 PMID: 17373783; 19320489
PubChem CID16221341 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)n[nH]3)ncnc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000890/BDB000890.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000890/BDB000890.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000890/BDB000890.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000890/BDB000890.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000890/BDB000890.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM26297 IC50 800 nM Moderate DOI: 10.1021/jm8012129
PMID: 19320489 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM26297 Ki 160 nM Moderate DOI: 10.1021/jm061335f
PMID: 17373783 		1