< Back to small molecule database

BDBM50382003

E3L054560
Internal ID: BDB054560
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054560/BDB054560.sdf
Basic Properties
Compound ID
E3L054560
Internal ID
BDB054560
Molecular formula
C28H30N10S
Molecular weight
538.685000
Exact mass
538.237562
XLogP
5.2578
TPSA
104.8500
HBA / HBD
8 / 2
Rotatable bonds
7
Heavy atoms / rings
39 / 7
Activity summary
IC50 unknown 18.00000000 nM
1 activity record(s) imported
InChIKey
VSDJQVBNLIHGKB-UHFFFAOYSA-N
SMILES
Cc1cn2c(-c3cnn(Cc4nc5ccccc5[nH]4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
Aliases
BDBM50382003 (preferred) N-[3-[1-(1H-benzimidazol-2-ylmethyl)pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[(3-methylpiperidin-1-yl)methyl]-1,2-thiazol-5-amine (source_name) BDBM50382003 (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:BDBM50382003 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50382003 Open - 10.1016/j.bmcl.2012.03.051 PMID: 22503250
PubChem CID59503644 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cn2c(-c3cnn(Cc4nc5ccccc5[nH]4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054560/BDB054560.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054560/BDB054560.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054560/BDB054560.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054560/BDB054560.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054560/BDB054560.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50382003 IC50 18 nM High DOI: 10.1016/j.bmcl.2012.03.051
PMID: 22503250 		1