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BDBM50389233

E3L054868
Internal ID: BDB054868
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054868/BDB054868.sdf
Basic Properties
Compound ID
E3L054868
Internal ID
BDB054868
Molecular formula
C30H32N6O3
Molecular weight
524.625000
Exact mass
524.253589
XLogP
4.5072
TPSA
102.5900
HBA / HBD
6 / 3
Rotatable bonds
8
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 880.00000000 nM
1 activity record(s) imported
InChIKey
YADAQXVHBLKOIU-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(CNC(=O)OCc5ccccc5)cc4)n[nH]3)cc2)CC1
Aliases
BDBM50389233 (preferred) benzyl N-[[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate (source_name) BDBM50389233 (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:BDBM50389233 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50389233 Open - 10.1016/j.bmcl.2012.05.116 PMID: 22726931
PubChem CID70661448 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(CNC(=O)OCc5ccccc5)cc4)n[nH]3)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054868/BDB054868.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054868/BDB054868.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054868/BDB054868.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054868/BDB054868.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054868/BDB054868.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50389233 IC50 880 nM Moderate DOI: 10.1016/j.bmcl.2012.05.116
PMID: 22726931 		1