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Pyrazoloquinazoline deriv., 20

E3L000879
Internal ID: BDB000879
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000879/BDB000879.sdf
Basic Properties
Compound ID
E3L000879
Internal ID
BDB000879
Molecular formula
C29H34F2N8O4
Molecular weight
596.639000
Exact mass
596.267108
XLogP
2.9433
TPSA
140.7600
HBA / HBD
10 / 4
Rotatable bonds
13
Heavy atoms / rings
43 / 5
Activity summary
Ki unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
LQQZIJDSGYXEEJ-UHFFFAOYSA-N
SMILES
COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)n[nH]3)ncnc2cc1OCCCN1CCN(CCO)CC1
Aliases
BDBM26286 (preferred) Pyrazoloquinazoline deriv., 20 (source_name) BDBM26286 (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:BDBM26286 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM26286 Open - 10.1021/jm061335f PMID: 17373783
PubChem CID10153234 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)n[nH]3)ncnc2cc1OCCCN1CCN(CCO)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000879/BDB000879.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000879/BDB000879.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000879/BDB000879.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000879/BDB000879.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000879/BDB000879.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM26286 Ki 55 nM High DOI: 10.1021/jm061335f
PMID: 17373783 		1