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4-Aminopyrazole quinazoline, 7

E3L000900
Internal ID: BDB000900
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000900/BDB000900.sdf
Basic Properties
Compound ID
E3L000900
Internal ID
BDB000900
Molecular formula
C27H30FN7O3
Molecular weight
519.581000
Exact mass
519.239416
XLogP
3.5733
TPSA
117.4300
HBA / HBD
8 / 3
Rotatable bonds
11
Heavy atoms / rings
38 / 5
Activity summary
Ki unknown 3000.00000000 nM
1 activity record(s) imported
InChIKey
YWFBQHGACULOLS-JOCHJYFZSA-N
SMILES
O=C(Cn1cc(Nc2ncnc3cc(OCCCN4CCC[C@@H]4CO)ccc23)cn1)Nc1cccc(F)c1
Aliases
BDBM26307 (preferred) 4-Aminopyrazole quinazoline, 7 (source_name) BDBM26307 (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:BDBM26307 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM26307 Open - 10.1016/j.bmcl.2008.02.002 PMID: 18294849
PubChem CID25138095 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Cn1cc(Nc2ncnc3cc(OCCCN4CCC[C@@H]4CO)ccc23)cn1)Nc1cccc(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000900/BDB000900.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000900/BDB000900.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000900/BDB000900.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000900/BDB000900.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000900/BDB000900.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM26307 Ki 3000 nM Low DOI: 10.1016/j.bmcl.2008.02.002
PMID: 18294849 		1