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BDBM25698

E3L000811
Internal ID: BDB000811
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000811/BDB000811.sdf
Basic Properties
Compound ID
E3L000811
Internal ID
BDB000811
Molecular formula
C13H14BrN3O2S
Molecular weight
356.245000
Exact mass
354.999010
XLogP
3.0254
TPSA
63.2500
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
20 / 2
Activity summary
IC50 unknown 1220.00000000 nM
1 activity record(s) imported
InChIKey
JLTGNOUTGNZYHP-UHFFFAOYSA-N
SMILES
COCCNC(=O)c1cccc(Nc2ncc(Br)s2)c1
Aliases
BDBM25698 (preferred) 3-[(5-bromo-1,3-thiazol-2-yl)amino]-N-(2-methoxyethyl)benzamide (source_name) BDBM25698 (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:BDBM25698 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM25698 Open - 10.1021/cb700200w PMID: 18307303
PubChem CID16068529 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCNC(=O)c1cccc(Nc2ncc(Br)s2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000811/BDB000811.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000811/BDB000811.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000811/BDB000811.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000811/BDB000811.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000811/BDB000811.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM25698 IC50 1220 nM Low DOI: 10.1021/cb700200w
PMID: 18307303 		1