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BDBM50160888

E3L047109
Internal ID: BDB047109
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB047109/BDB047109.sdf
Basic Properties
Compound ID
E3L047109
Internal ID
BDB047109
Molecular formula
C22H19N7O4
Molecular weight
445.439000
Exact mass
445.149852
XLogP
2.4139
TPSA
144.1500
HBA / HBD
9 / 3
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 15400.00000000 nM
1 activity record(s) imported
InChIKey
UXVZVFCQBXXPFK-UHFFFAOYSA-N
SMILES
COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4ncccn4)nn3)ccc2O)c1
Aliases
BDBM50160888 (preferred) Methyl 3-[[2-hydroxy-5-[4-[(pyrimidin-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate (source_name) BDBM50160888 (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:BDBM50160888 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50160888 Open - 10.1016/j.bmc.2016.03.042 PMID: 27041399
PubChem CID127031810 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(CNc4ncccn4)nn3)ccc2O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047109/BDB047109.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047109/BDB047109.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047109/BDB047109.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047109/BDB047109.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047109/BDB047109.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50160888 IC50 15400 nM Low DOI: 10.1016/j.bmc.2016.03.042
PMID: 27041399 		1