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BDBM50546117

E3L060099
Internal ID: BDB060099
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB060099/BDB060099.sdf
Basic Properties
Compound ID
E3L060099
Internal ID
BDB060099
Molecular formula
C18H15N5O5
Molecular weight
381.348000
Exact mass
381.107319
XLogP
1.7687
TPSA
152.1100
HBA / HBD
8 / 4
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 222.00000000 nM
2 activity record(s) imported
InChIKey
XPFFDDFVHAFKNR-HPBPSMLHSA-N
SMILES
NCCO/N=C1/C(=C2/C(=O)Nc3ccc([N+](=O)[O-])cc32)Nc2ccc(O)cc21
Aliases
BDBM50546117 (preferred) BDBM50546117 (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:BDBM50546117 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50546117 Open - 10.1016/j.bmc.2019.05.025; 10.7270/Q27H1PN4 PMID: 31147141; 34161865
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCCO/N=C1/C(=C2/C(=O)Nc3ccc([N+](=O)[O-])cc32)Nc2ccc(O)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060099/BDB060099.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060099/BDB060099.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060099/BDB060099.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060099/BDB060099.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060099/BDB060099.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50546117 IC50 222 nM Moderate DOI: 10.1016/j.bmc.2019.05.025
PMID: 31147141 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50546117 IC50 222 nM Moderate DOI: 10.7270/Q27H1PN4
PMID: 34161865 		1