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BDBM50349107

E3L053542
Internal ID: BDB053542
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053542/BDB053542.sdf
Basic Properties
Compound ID
E3L053542
Internal ID
BDB053542
Molecular formula
C25H24N6O
Molecular weight
424.508000
Exact mass
424.201159
XLogP
3.6918
TPSA
84.7300
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 677.00000000 nM
1 activity record(s) imported
InChIKey
AOWRNBGAGSLHKJ-UHFFFAOYSA-N
SMILES
Cn1nc(C(=O)NCCc2ccccc2)c2c1-c1nc(Nc3ccccc3)ncc1CC2
Aliases
BDBM50349107 (preferred) 8-anilino-1-methyl-N-(2-phenylethyl)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (source_name) BDBM50349107 (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:BDBM50349107 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50349107 Open - 10.1016/j.bmcl.2011.05.122 PMID: 21723120
PubChem CID56676833 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nc(C(=O)NCCc2ccccc2)c2c1-c1nc(Nc3ccccc3)ncc1CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053542/BDB053542.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053542/BDB053542.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053542/BDB053542.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053542/BDB053542.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053542/BDB053542.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50349107 IC50 677 nM Moderate DOI: 10.1016/j.bmcl.2011.05.122
PMID: 21723120 		1