< Back to small molecule database

BDBM50293671

E3L051191
Internal ID: BDB051191
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB051191/BDB051191.sdf
Basic Properties
Compound ID
E3L051191
Internal ID
BDB051191
Molecular formula
C22H20N6OS
Molecular weight
416.510000
Exact mass
416.141930
XLogP
5.0835
TPSA
95.5900
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
30 / 5
Activity summary
Ki < 1.00000000 nM
1 activity record(s) imported
InChIKey
ZLLVQOSTXBHAIP-UHFFFAOYSA-N
SMILES
CC(=O)Nc1ccc(Sc2nc(Nc3cc(C4CC4)n[nH]3)c3ccccc3n2)cc1
Aliases
BDBM50293671 (preferred) N-(4-(4-(5-cyclopropyl-1H-pyrazol-3-ylamino)quinazolin-2-ylthio)phenyl)acetamide (source_name) BDBM50293671 (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:BDBM50293671 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50293671 Open - 10.1016/j.bmcl.2009.04.136 PMID: 19447622
PubChem CID10112611 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1ccc(Sc2nc(Nc3cc(C4CC4)n[nH]3)c3ccccc3n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051191/BDB051191.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051191/BDB051191.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051191/BDB051191.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051191/BDB051191.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051191/BDB051191.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50293671 Ki <1 nM Very high DOI: 10.1016/j.bmcl.2009.04.136
PMID: 19447622 		1