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BDBM25724

E3L000835
Internal ID: BDB000835
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000835/BDB000835.sdf
Basic Properties
Compound ID
E3L000835
Internal ID
BDB000835
Molecular formula
C16H20N6OS
Molecular weight
344.444000
Exact mass
344.141930
XLogP
1.2633
TPSA
88.3100
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 5400.00000000 nM
1 activity record(s) imported
InChIKey
JRCSXNCOIGABEA-UHFFFAOYSA-N
SMILES
N#Cc1cnc(Nc2ccc(CN3CCN(CCO)CC3)cn2)s1
Aliases
BDBM25724 (preferred) 2-[(5-{[4-(2-Hydroxyethyl)piperazin-1-yl]methyl}pyridin-2-yl)amino]-1,3-thiazole-5-carbonitrile (source_name) BDBM25724 (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:BDBM25724 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM25724 Open - 10.1021/cb700200w PMID: 18307303
PubChem CID25093346 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cnc(Nc2ccc(CN3CCN(CCO)CC3)cn2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000835/BDB000835.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000835/BDB000835.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000835/BDB000835.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000835/BDB000835.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000835/BDB000835.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM25724 IC50 5400 nM Low DOI: 10.1021/cb700200w
PMID: 18307303 		1