< Back to small molecule database

BDBM50015314

E3L043867
Internal ID: BDB043867
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB043867/BDB043867.sdf
Basic Properties
Compound ID
E3L043867
Internal ID
BDB043867
Molecular formula
C24H20FN3O3S
Molecular weight
449.507000
Exact mass
449.120941
XLogP
6.0142
TPSA
73.3400
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
JZGFZITYBNEDHQ-UHFFFAOYSA-N
SMILES
COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccnc(F)c4)n3)c(C)c2)cc1
Aliases
BDBM50015314 (preferred) 2-Fluoro-N-[4-[4-(4-methoxyphenoxy)-2,6-dimethylphenyl]thiazol-2-yl]isonicotinamide (source_name) BDBM50015314 (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:BDBM50015314 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50015314 Open - 10.1021/jm401990s PMID: 24773549
PubChem CID53389651 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccnc(F)c4)n3)c(C)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043867/BDB043867.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043867/BDB043867.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043867/BDB043867.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043867/BDB043867.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043867/BDB043867.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50015314 IC50 >10000 nM Low DOI: 10.1021/jm401990s
PMID: 24773549 		1