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BDBM50349096

E3L053531
Internal ID: BDB053531
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053531/BDB053531.sdf
Basic Properties
Compound ID
E3L053531
Internal ID
BDB053531
Molecular formula
C27H28N6O
Molecular weight
452.562000
Exact mass
452.232460
XLogP
5.0964
TPSA
84.7300
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 152.00000000 nM
1 activity record(s) imported
InChIKey
LHQIHZSYSNEJIN-UHFFFAOYSA-N
SMILES
CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccccc3)nc1-2
Aliases
BDBM50349096 (preferred) 8-anilino-N-(2,6-diethylphenyl)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (source_name) BDBM50349096 (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:BDBM50349096 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50349096 Open - 10.1016/j.bmcl.2011.05.122 PMID: 21723120
PubChem CID56666592 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccccc3)nc1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053531/BDB053531.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053531/BDB053531.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053531/BDB053531.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053531/BDB053531.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053531/BDB053531.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50349096 IC50 152 nM Moderate DOI: 10.1016/j.bmcl.2011.05.122
PMID: 21723120 		1