< Back to small molecule database

2-(Pyridin-2-ylamino)-thiazole-5-carbonitrile

E3L000045
Internal ID: BDB000045
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000045/BDB000045.sdf
Basic Properties
Compound ID
E3L000045
Internal ID
BDB000045
Molecular formula
C9H6N4S
Molecular weight
202.242000
Exact mass
202.031317
XLogP
2.1534
TPSA
61.6000
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
14 / 2
Activity summary
IC50 unknown 2500.00000000 nM
1 activity record(s) imported
InChIKey
DJUPCZRMXNBXKZ-UHFFFAOYSA-N
SMILES
N#Cc1cnc(Nc2ccccn2)s1
Aliases
BDBM5362 (preferred) 2-(Pyridin-2-ylamino)-thiazole-5-carbonitrile (source_name) BDBM5362 (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:BDBM5362 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM5362 Open - 10.1021/cb700200w PMID: 18307303
PubChem CID5329402 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cnc(Nc2ccccn2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000045/BDB000045.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000045/BDB000045.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000045/BDB000045.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000045/BDB000045.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000045/BDB000045.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM5362 IC50 2500 nM Low DOI: 10.1021/cb700200w
PMID: 18307303 		1