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BDBM50318087

E3L052413
Internal ID: BDB052413
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052413/BDB052413.sdf
Basic Properties
Compound ID
E3L052413
Internal ID
BDB052413
Molecular formula
C16H14N6O
Molecular weight
306.329000
Exact mass
306.122909
XLogP
1.8078
TPSA
109.5800
HBA / HBD
5 / 3
Rotatable bonds
3
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 92.00000000 nM
1 activity record(s) imported
InChIKey
ZYQXOZKYXADECC-UHFFFAOYSA-N
SMILES
NC(=O)c1[nH]nc2c1CCc1cnc(Nc3ccccc3)nc1-2
Aliases
BDBM50318087 (preferred) 8-(Phenylamino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide (source_name) BDBM50318087 (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:BDBM50318087 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50318087 Open - 10.1021/jm901713n PMID: 20397705
PubChem CID46223564 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1[nH]nc2c1CCc1cnc(Nc3ccccc3)nc1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052413/BDB052413.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052413/BDB052413.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052413/BDB052413.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052413/BDB052413.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052413/BDB052413.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50318087 IC50 92 nM High DOI: 10.1021/jm901713n
PMID: 20397705 		1