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BDBM25709

E3L000822
Internal ID: BDB000822
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000822/BDB000822.sdf
Basic Properties
Compound ID
E3L000822
Internal ID
BDB000822
Molecular formula
C11H5BrF6N2S
Molecular weight
391.134000
Exact mass
389.926101
XLogP
5.6868
TPSA
24.9200
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
21 / 2
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
AKROENBNDUQJEZ-UHFFFAOYSA-N
SMILES
FC(F)(F)c1cc(Nc2ncc(Br)s2)cc(C(F)(F)F)c1
Aliases
BDBM25709 (preferred) N-[3,5-bis(trifluoromethyl)phenyl]-5-bromo-1,3-thiazol-2-amine (source_name) BDBM25709 (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:BDBM25709 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM25709 Open - 10.1021/cb700200w PMID: 18307303
PubChem CID25093340 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready FC(F)(F)c1cc(Nc2ncc(Br)s2)cc(C(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000822/BDB000822.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000822/BDB000822.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000822/BDB000822.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000822/BDB000822.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000822/BDB000822.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM25709 IC50 >10000 nM Low DOI: 10.1021/cb700200w
PMID: 18307303 		1