< Back to small molecule database

BDBM50053262

E3L045001
Internal ID: BDB045001
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB045001/BDB045001.sdf
Basic Properties
Compound ID
E3L045001
Internal ID
BDB045001
Molecular formula
C25H22N4O6
Molecular weight
474.473000
Exact mass
474.153934
XLogP
3.6960
TPSA
124.8000
HBA / HBD
8 / 2
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 370.00000000 nM
2 activity record(s) imported
InChIKey
NAEAGLUMQZLQJC-UHFFFAOYSA-N
SMILES
COC(=O)c1cccc(NC(=O)c2cc(-n3cc(-c4cc(OC)cc(OC)c4)nn3)ccc2O)c1
Aliases
BDBM50053262 (preferred) Methyl 3-[[5-[4-(3,5-dimethoxyphenyl)triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate (source_name) BDBM50053262 (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:BDBM50053262 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50053262 Open - 10.1016/j.bmc.2014.06.047; 10.1016/j.bmc.2016.03.042 PMID: 25042560; 27041399
PubChem CID101902488 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(-c4cc(OC)cc(OC)c4)nn3)ccc2O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045001/BDB045001.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045001/BDB045001.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045001/BDB045001.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045001/BDB045001.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045001/BDB045001.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50053262 IC50 768 nM Moderate DOI: 10.1016/j.bmc.2016.03.042
PMID: 27041399 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50053262 IC50 370 nM Moderate DOI: 10.1016/j.bmc.2014.06.047
PMID: 25042560 		1