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BDBM116891

E3L005060
Internal ID: BDB005060
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB005060/BDB005060.sdf
Basic Properties
Compound ID
E3L005060
Internal ID
BDB005060
Molecular formula
C23H22N8O2
Molecular weight
442.483000
Exact mass
442.186572
XLogP
1.8928
TPSA
139.8500
HBA / HBD
7 / 4
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 9.00000000 nM
1 activity record(s) imported
InChIKey
BQLIAGXOCFHIGO-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4cnn5c4CNCC5)c3)ncnc12
Aliases
BDBM116891 (preferred) 4-{3-[(4,5,6,7-Tetrahydro-pyrazolo[1,5-a]pyrazine-3-carbonyl)-amino]-benzylamino}-quinazoline-8-carboxylic acid amide (source_name) BDBM116891 (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:BDBM116891 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116891 Open - 10.7270/Q21G0JZX
PubChem CID66763954 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4cnn5c4CNCC5)c3)ncnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005060/BDB005060.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005060/BDB005060.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005060/BDB005060.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005060/BDB005060.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005060/BDB005060.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116891 IC50 9 nM Very high DOI: 10.7270/Q21G0JZX 1