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Pyrazoloquinazoline deriv., 33

E3L000892
Internal ID: BDB000892
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000892/BDB000892.sdf
Basic Properties
Compound ID
E3L000892
Internal ID
BDB000892
Molecular formula
C27H29F2N7O3
Molecular weight
537.571000
Exact mass
537.229994
XLogP
3.7815
TPSA
128.2900
HBA / HBD
8 / 4
Rotatable bonds
11
Heavy atoms / rings
39 / 5
Activity summary
Ki unknown 950.00000000 nM
1 activity record(s) imported
InChIKey
ZNGNLXZBVWXEKM-GOSISDBHSA-N
SMILES
O=C(Cc1cc(Nc2ncnc3cc(OCCCN4CCC[C@@H]4CO)ccc23)[nH]n1)Nc1cccc(F)c1F
Aliases
BDBM26299 (preferred) Pyrazoloquinazoline deriv., 33 (source_name) BDBM26299 (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:BDBM26299 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM26299 Open - 10.1021/jm061335f PMID: 17373783
PubChem CID16221343 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Cc1cc(Nc2ncnc3cc(OCCCN4CCC[C@@H]4CO)ccc23)[nH]n1)Nc1cccc(F)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000892/BDB000892.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000892/BDB000892.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000892/BDB000892.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000892/BDB000892.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000892/BDB000892.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM26299 Ki 950 nM Moderate DOI: 10.1021/jm061335f
PMID: 17373783 		1