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BDBM50349092

E3L053527
Internal ID: BDB053527
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053527/BDB053527.sdf
Basic Properties
Compound ID
E3L053527
Internal ID
BDB053527
Molecular formula
C36H44N8O3
Molecular weight
636.801000
Exact mass
636.353637
XLogP
5.2712
TPSA
117.5100
HBA / HBD
8 / 2
Rotatable bonds
9
Heavy atoms / rings
47 / 6
Activity summary
IC50 unknown 484.00000000 nM
1 activity record(s) imported
InChIKey
COJCXGYVLBGQIH-UHFFFAOYSA-N
SMILES
CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)N4CCC(N(C)C)CC4)cc3OC)nc1-2
Aliases
BDBM50349092 (preferred) N-(2,6-diethylphenyl)-8-[4-[4-(dimethylamino)piperidine-1-carbonyl]-2-methoxyanilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (source_name) BDBM50349092 (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:BDBM50349092 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50349092 Open - 10.1016/j.bmcl.2011.05.122 PMID: 21723120
PubChem CID44555517 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(=O)N4CCC(N(C)C)CC4)cc3OC)nc1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053527/BDB053527.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053527/BDB053527.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053527/BDB053527.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053527/BDB053527.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053527/BDB053527.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50349092 IC50 484 nM Moderate DOI: 10.1016/j.bmcl.2011.05.122
PMID: 21723120 		1