< Back to small molecule database

BDBM31535

E3L001471
Internal ID: BDB001471
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB001471/BDB001471.sdf
Basic Properties
Compound ID
E3L001471
Internal ID
BDB001471
Molecular formula
C19H20N6O2
Molecular weight
364.409000
Exact mass
364.164774
XLogP
1.4414
TPSA
104.9600
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 364.00000000 nM
1 activity record(s) imported
InChIKey
NXZVLIWBXMLTSL-UHFFFAOYSA-N
SMILES
Cn1nc(C(=O)NCCO)c2c1-c1nc(Nc3ccccc3)ncc1CC2
Aliases
BDBM31535 (preferred) 8-anilino-N-(2-hydroxyethyl)-1-methyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide (source_name) BDBM31535 (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:BDBM31535 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31535 Open - 10.1021/jm9006559 PMID: 19603809
PubChem CID44236354 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nc(C(=O)NCCO)c2c1-c1nc(Nc3ccccc3)ncc1CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001471/BDB001471.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001471/BDB001471.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001471/BDB001471.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001471/BDB001471.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001471/BDB001471.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM31535 IC50 364 nM Moderate DOI: 10.1021/jm9006559
PMID: 19603809 		1