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BDBM25723

E3L000834
Internal ID: BDB000834
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000834/BDB000834.sdf
Basic Properties
Compound ID
E3L000834
Internal ID
BDB000834
Molecular formula
C16H20N6S
Molecular weight
328.445000
Exact mass
328.147016
XLogP
2.2909
TPSA
68.0800
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 4400.00000000 nM
1 activity record(s) imported
InChIKey
BDRGERWUEALEAQ-UHFFFAOYSA-N
SMILES
CCN1CCN(Cc2ccc(Nc3ncc(C#N)s3)nc2)CC1
Aliases
BDBM25723 (preferred) 2-({5-[(4-Ethylpiperazin-1-yl)methyl]pyridin-2-yl}amino)-1,3-thiazole-5-carbonitrile (source_name) BDBM25723 (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:BDBM25723 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM25723 Open - 10.1021/cb700200w PMID: 18307303
PubChem CID25093345 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCN(Cc2ccc(Nc3ncc(C#N)s3)nc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000834/BDB000834.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000834/BDB000834.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000834/BDB000834.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000834/BDB000834.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000834/BDB000834.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM25723 IC50 4400 nM Low DOI: 10.1021/cb700200w
PMID: 18307303 		1