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BDBM50160887

E3L047108
Internal ID: BDB047108
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB047108/BDB047108.sdf
Basic Properties
Compound ID
E3L047108
Internal ID
BDB047108
Molecular formula
C23H21N7O4
Molecular weight
459.466000
Exact mass
459.165502
XLogP
2.4564
TPSA
144.1500
HBA / HBD
9 / 3
Rotatable bonds
8
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 7670.00000000 nM
1 activity record(s) imported
InChIKey
LMYCISNEDHGBNG-UHFFFAOYSA-N
SMILES
COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CCNc4ncccn4)nn3)ccc2O)c1
Aliases
BDBM50160887 (preferred) Methyl 3-[[2-hydroxy-5-[4-[2-(pyrimidin-2-ylamino)ethyl]triazol-1-yl]benzoyl]amino]benzoate (source_name) BDBM50160887 (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:BDBM50160887 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50160887 Open - 10.1016/j.bmc.2016.03.042 PMID: 27041399
PubChem CID127032078 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CCNc4ncccn4)nn3)ccc2O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047108/BDB047108.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047108/BDB047108.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047108/BDB047108.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047108/BDB047108.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047108/BDB047108.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50160887 IC50 7670 nM Low DOI: 10.1016/j.bmc.2016.03.042
PMID: 27041399 		1