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3-[(5-bromo-1,3-thiazol-2-yl)amino]-N-methylbenzamide

E3L000812
Internal ID: BDB000812
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000812/BDB000812.sdf
Basic Properties
Compound ID
E3L000812
Internal ID
BDB000812
Molecular formula
C11H10BrN3OS
Molecular weight
312.192000
Exact mass
310.972795
XLogP
3.0088
TPSA
54.0200
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
17 / 2
Activity summary
IC50 unknown 740.00000000 nM
1 activity record(s) imported
InChIKey
RREAPIQCBWUWAP-UHFFFAOYSA-N
SMILES
CNC(=O)c1cccc(Nc2ncc(Br)s2)c1
Aliases
BDBM25699 (preferred) 3-[(5-bromo-1,3-thiazol-2-yl)amino]-N-methylbenzamide (source_name) BDBM25699 (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:BDBM25699 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM25699 Open - 10.1021/cb700200w PMID: 18307303
PubChem CID16068530 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1cccc(Nc2ncc(Br)s2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000812/BDB000812.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000812/BDB000812.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000812/BDB000812.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000812/BDB000812.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000812/BDB000812.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM25699 IC50 740 nM Moderate DOI: 10.1021/cb700200w
PMID: 18307303 		1