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BDBM50426735

E3L055663
Internal ID: BDB055663
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055663/BDB055663.sdf
Basic Properties
Compound ID
E3L055663
Internal ID
BDB055663
Molecular formula
C13H15N5
Molecular weight
241.298000
Exact mass
241.132745
XLogP
2.6533
TPSA
58.8700
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
18 / 4
Activity summary
IC50 unknown 15300.00000000 nM
1 activity record(s) imported
InChIKey
ZVJRUPARGURZPI-UHFFFAOYSA-N
SMILES
c1cc2c(ncc3nnc(C4CCCCC4)n32)[nH]1
Aliases
BDBM50426735 (preferred) 1-cyclohexyl-6H-pyrrolo[2,3-e][1,2,4]triazolo[4,3-a]pyrazine (source_name) BDBM50426735 (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:BDBM50426735 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50426735 Open - 10.1016/j.bmcl.2012.11.108 PMID: 23265875
PubChem CID136013449 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1cc2c(ncc3nnc(C4CCCCC4)n32)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055663/BDB055663.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055663/BDB055663.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055663/BDB055663.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055663/BDB055663.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055663/BDB055663.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50426735 IC50 15300 nM Low DOI: 10.1016/j.bmcl.2012.11.108
PMID: 23265875 		1