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BDBM50349099

E3L053534
Internal ID: BDB053534
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053534/BDB053534.sdf
Basic Properties
Compound ID
E3L053534
Internal ID
BDB053534
Molecular formula
C29H31N7O3
Molecular weight
525.613000
Exact mass
525.248838
XLogP
4.2039
TPSA
137.0500
HBA / HBD
7 / 3
Rotatable bonds
8
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 768.00000000 nM
1 activity record(s) imported
InChIKey
ZWRLLBAFCKACAL-UHFFFAOYSA-N
SMILES
CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(N)=O)cc3OC)nc1-2
Aliases
BDBM50349099 (preferred) 8-[[4-(Aminocarbonyl)-2-methoxyphenyl]amino]-N-(2,6-diethylphenyl)-4,5-dihydro-1-methyl-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide (source_name) BDBM50349099 (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:BDBM50349099 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50349099 Open - 10.1016/j.bmcl.2011.05.122 PMID: 21723120
PubChem CID44556214 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(Nc3ccc(C(N)=O)cc3OC)nc1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053534/BDB053534.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053534/BDB053534.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053534/BDB053534.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053534/BDB053534.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053534/BDB053534.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50349099 IC50 768 nM Moderate DOI: 10.1016/j.bmcl.2011.05.122
PMID: 21723120 		1