< Back to small molecule database

Gne-493

E3L052099
Internal ID: BDB052099
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052099/BDB052099.sdf
Basic Properties
Compound ID
E3L052099
Internal ID
BDB052099
Molecular formula
C17H20N6O2S
Molecular weight
372.454000
Exact mass
372.136845
XLogP
1.7945
TPSA
110.2800
HBA / HBD
9 / 2
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
LEXMMFPAPDGYGZ-UHFFFAOYSA-N
SMILES
CC(C)(O)c1cc2nc(-c3cnc(N)nc3)nc(N3CCOCC3)c2s1
Aliases
BDBM50312613 (preferred) Gne-493 (source_name) BDBM50312613 (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:BDBM50312613 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50312613 Open - 10.1021/jm901284w PMID: 20050669
PubChem CID25242324 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(O)c1cc2nc(-c3cnc(N)nc3)nc(N3CCOCC3)c2s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052099/BDB052099.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052099/BDB052099.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052099/BDB052099.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052099/BDB052099.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052099/BDB052099.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50312613 IC50 >10000 nM Low DOI: 10.1021/jm901284w
PMID: 20050669 		1