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Pha-793887

E3L054456
Internal ID: BDB054456
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054456/BDB054456.sdf
Basic Properties
Compound ID
E3L054456
Internal ID
BDB054456
Molecular formula
C19H31N5O2
Molecular weight
361.490000
Exact mass
361.247775
XLogP
2.3134
TPSA
81.3300
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
HUXYBQXJVXOMKX-UHFFFAOYSA-N
SMILES
CC(C)CC(=O)Nc1[nH]nc2c1CN(C(=O)C1CCN(C)CC1)C2(C)C
Aliases
BDBM50378657 (preferred) Pha-793887 (source_name) BDBM50378657 (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:BDBM50378657 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50378657 Open - 10.1016/j.bmc.2010.01.042 PMID: 20153204
PubChem CID46191454 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CC(=O)Nc1[nH]nc2c1CN(C(=O)C1CCN(C)CC1)C2(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054456/BDB054456.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054456/BDB054456.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054456/BDB054456.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054456/BDB054456.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054456/BDB054456.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50378657 IC50 >10000 nM Low DOI: 10.1016/j.bmc.2010.01.042
PMID: 20153204 		1