< Back to small molecule database

Pha-767491

E3L000998
Internal ID: BDB000998
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000998/BDB000998.sdf
Basic Properties
Compound ID
E3L000998
Internal ID
BDB000998
Molecular formula
C12H11N3O
Molecular weight
213.240000
Exact mass
213.090212
XLogP
1.3626
TPSA
57.7800
HBA / HBD
2 / 2
Rotatable bonds
1
Heavy atoms / rings
16 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
DKXHSOUZPMHNIZ-UHFFFAOYSA-N
SMILES
O=C1NCCc2[nH]c(-c3ccncc3)cc21
Aliases
BDBM27344 (preferred) Pha-767491 (source_name) BDBM27344 (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:BDBM27344 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27344 Open - 10.1038/nchembio.90 PMID: 18469809
PubChem CID11715767 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCCc2[nH]c(-c3ccncc3)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000998/BDB000998.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000998/BDB000998.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000998/BDB000998.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000998/BDB000998.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000998/BDB000998.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM27344 IC50 >10000 nM Low DOI: 10.1038/nchembio.90
PMID: 18469809 		1