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BDBM50333661

E3L052934
Internal ID: BDB052934
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052934/BDB052934.sdf
Basic Properties
Compound ID
E3L052934
Internal ID
BDB052934
Molecular formula
C27H36N2O3
Molecular weight
436.596000
Exact mass
436.272593
XLogP
5.8084
TPSA
71.1900
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 86150.00000000 nM
1 activity record(s) imported
InChIKey
APKFNJSACZKTLX-UHFFFAOYSA-N
SMILES
COc1ccc2cc(C(=O)C3CCC(C(C)C(=O)NCCC4=CCCCC4)CC3)[nH]c2c1
Aliases
BDBM50333661 (preferred) N-(2-cyclohexenylethyl)-2-(4-(6-methoxy-1H-indole-2-carbonyl)cyclohexyl)propanamide (source_name) BDBM50333661 (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:BDBM50333661 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50333661 Open - 10.1016/j.bmc.2010.11.064 PMID: 21194953
PubChem CID53325994 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2cc(C(=O)C3CCC(C(C)C(=O)NCCC4=CCCCC4)CC3)[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052934/BDB052934.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052934/BDB052934.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052934/BDB052934.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052934/BDB052934.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052934/BDB052934.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50333661 IC50 86150 nM Low DOI: 10.1016/j.bmc.2010.11.064
PMID: 21194953 		1