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4-Aminopyrazole quinazoline, 4

E3L000897
Internal ID: BDB000897
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000897/BDB000897.sdf
Basic Properties
Compound ID
E3L000897
Internal ID
BDB000897
Molecular formula
C27H31F2N7O4
Molecular weight
555.586000
Exact mass
555.240559
XLogP
3.5785
TPSA
126.6600
HBA / HBD
9 / 3
Rotatable bonds
14
Heavy atoms / rings
40 / 4
Activity summary
Ki unknown 540.00000000 nM
1 activity record(s) imported
InChIKey
NYOGIGBHKYKOEE-UHFFFAOYSA-N
SMILES
CCN(CCO)CCCOc1cc2ncnc(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)c2cc1OC
Aliases
BDBM26304 (preferred) 4-Aminopyrazole quinazoline, 4 (source_name) BDBM26304 (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:BDBM26304 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM26304 Open - 10.1016/j.bmcl.2008.02.002 PMID: 18294849
PubChem CID25138094 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CCO)CCCOc1cc2ncnc(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)c2cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000897/BDB000897.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000897/BDB000897.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000897/BDB000897.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000897/BDB000897.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000897/BDB000897.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM26304 Ki 540 nM Moderate DOI: 10.1016/j.bmcl.2008.02.002
PMID: 18294849 		1