< Back to small molecule database

GW843682X

E3L000761
Internal ID: BDB000761
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000761/BDB000761.sdf
Basic Properties
Compound ID
E3L000761
Internal ID
BDB000761
Molecular formula
C22H18F3N3O4S
Molecular weight
477.464000
Exact mass
477.097012
XLogP
4.8009
TPSA
88.6000
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 4800.00000000 nM
1 activity record(s) imported
InChIKey
JSKUWFIZUALZLX-UHFFFAOYSA-N
SMILES
COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=O)s3)c2cc1OC
Aliases
BDBM25120 (preferred) GW843682X (source_name) BDBM25120 (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:BDBM25120 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM25120 Open - 10.7270/Q28057CT PMID: 17267659
PubChem CID9826308 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=O)s3)c2cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000761/BDB000761.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000761/BDB000761.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000761/BDB000761.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000761/BDB000761.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000761/BDB000761.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM25120 IC50 4800 nM Low DOI: 10.7270/Q28057CT
PMID: 17267659 		1