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BDBM25685

E3L000798
Internal ID: BDB000798
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000798/BDB000798.sdf
Basic Properties
Compound ID
E3L000798
Internal ID
BDB000798
Molecular formula
C14H16BrN3O2S
Molecular weight
370.272000
Exact mass
369.014660
XLogP
3.3676
TPSA
54.4600
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
21 / 2
Activity summary
IC50 unknown 980.00000000 nM
1 activity record(s) imported
InChIKey
OHMRCNZQBXVUFZ-UHFFFAOYSA-N
SMILES
COCCN(C)C(=O)c1ccc(Nc2ncc(Br)s2)cc1
Aliases
BDBM25685 (preferred) 4-[(5-bromo-1,3-thiazol-2-yl)amino]-N-(2-methoxyethyl)-N-methylbenzamide (source_name) BDBM25685 (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:BDBM25685 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM25685 Open - 10.1021/cb700200w PMID: 18307303
PubChem CID16068958 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCN(C)C(=O)c1ccc(Nc2ncc(Br)s2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000798/BDB000798.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000798/BDB000798.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000798/BDB000798.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000798/BDB000798.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000798/BDB000798.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM25685 IC50 980 nM Moderate DOI: 10.1021/cb700200w
PMID: 18307303 		1