< Back to small molecule database

Rki-1447

E3L008105
Internal ID: BDB008105
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB008105/BDB008105.sdf
Basic Properties
Compound ID
E3L008105
Internal ID
BDB008105
Molecular formula
C16H14N4O2S
Molecular weight
326.381000
Exact mass
326.083747
XLogP
3.2324
TPSA
87.1400
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 < 1.00000000 nM
1 activity record(s) imported
InChIKey
GDVRVPIXWXOKQO-UHFFFAOYSA-N
SMILES
O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1
Aliases
BDBM199250 (preferred) Rki-1447 (source_name) BDBM199250 (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:BDBM199250 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM199250 Open - 10.1039/c2md00320a PMID: 23275831
PubChem CID60138149 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008105/BDB008105.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008105/BDB008105.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008105/BDB008105.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008105/BDB008105.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008105/BDB008105.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM199250 IC50 <1 nM Very high DOI: 10.1039/c2md00320a
PMID: 23275831 		1