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GRK2 Inhibitor 2

E3L060464
Internal ID: BDB060464
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB060464/BDB060464.sdf
Basic Properties
Compound ID
E3L060464
Internal ID
BDB060464
Molecular formula
C19H16N4O2
Molecular weight
332.363000
Exact mass
332.127326
XLogP
2.8435
TPSA
72.8000
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 137.00000000 nM
1 activity record(s) imported
InChIKey
CYINSAOYPJZRPS-UHFFFAOYSA-N
SMILES
COc1cccc(Cn2ncc3ccc(-c4cn[nH]c4)cc3c2=O)c1
Aliases
BDBM50554258 (preferred) GRK2 Inhibitor 2 (source_name) BDBM50554258 (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:BDBM50554258 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50554258 Open - 10.1016/j.bmcl.2020.127602 PMID: 33038544
PubChem CID155594167 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(Cn2ncc3ccc(-c4cn[nH]c4)cc3c2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060464/BDB060464.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060464/BDB060464.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060464/BDB060464.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060464/BDB060464.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060464/BDB060464.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50554258 IC50 137 nM Moderate DOI: 10.1016/j.bmcl.2020.127602
PMID: 33038544 		1