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3-[(5-Bromo-1,3-thiazol-2-yl)amino]benzonitrile

E3L000808
Internal ID: BDB000808
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000808/BDB000808.sdf
Basic Properties
Compound ID
E3L000808
Internal ID
BDB000808
Molecular formula
C10H6BrN3S
Molecular weight
280.150000
Exact mass
278.946580
XLogP
3.5209
TPSA
48.7100
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
15 / 2
Activity summary
IC50 unknown 1500.00000000 nM
1 activity record(s) imported
InChIKey
HGVVJBXZEQSMKT-UHFFFAOYSA-N
SMILES
N#Cc1cccc(Nc2ncc(Br)s2)c1
Aliases
BDBM25695 (preferred) 3-[(5-Bromo-1,3-thiazol-2-yl)amino]benzonitrile (source_name) BDBM25695 (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:BDBM25695 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM25695 Open - 10.1021/cb700200w PMID: 18307303
PubChem CID16068851 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cccc(Nc2ncc(Br)s2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000808/BDB000808.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000808/BDB000808.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000808/BDB000808.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000808/BDB000808.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000808/BDB000808.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM25695 IC50 1500 nM Low DOI: 10.1021/cb700200w
PMID: 18307303 		1