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BDBM50053269

E3L045004
Internal ID: BDB045004
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB045004/BDB045004.sdf
Basic Properties
Compound ID
E3L045004
Internal ID
BDB045004
Molecular formula
C24H18ClF3N4O4
Molecular weight
518.879000
Exact mass
518.096867
XLogP
5.5816
TPSA
98.5000
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 720.00000000 nM
1 activity record(s) imported
InChIKey
QZTDTBNGPBWPRP-UHFFFAOYSA-N
SMILES
COc1cc(OC)c(-c2cn(-c3ccc(O)c(C(=O)Nc4cccc(C(F)(F)F)c4)c3)nn2)cc1Cl
Aliases
BDBM50053269 (preferred) 5-[4-(5-chloro-2,4-dimethoxyphenyl)triazol-1-yl]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide (source_name) BDBM50053269 (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:BDBM50053269 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50053269 Open - 10.1016/j.bmc.2014.06.047 PMID: 25042560
PubChem CID118710473 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(OC)c(-c2cn(-c3ccc(O)c(C(=O)Nc4cccc(C(F)(F)F)c4)c3)nn2)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045004/BDB045004.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045004/BDB045004.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045004/BDB045004.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045004/BDB045004.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045004/BDB045004.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50053269 IC50 720 nM Moderate DOI: 10.1016/j.bmc.2014.06.047
PMID: 25042560 		1