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BDBM50556682

E3L060543
Internal ID: BDB060543
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB060543/BDB060543.sdf
Basic Properties
Compound ID
E3L060543
Internal ID
BDB060543
Molecular formula
C22H23ClN8O
Molecular weight
450.934000
Exact mass
450.168335
XLogP
3.7944
TPSA
107.6400
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 145.00000000 nM
1 activity record(s) imported
InChIKey
JCGXVWCLMLBCHZ-UHFFFAOYSA-N
SMILES
Cc1nc(Cl)cc(Nc2c[nH]nc2-c2nc(-c3ccc(CN4CCOCC4)cc3)c[nH]2)n1
Aliases
BDBM50556682 (preferred) 6-chloro-2-methyl-N-[5-[5-[4-(morpholin-4-ylmethyl)phenyl]-1H-imidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine (source_name) BDBM50556682 (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:BDBM50556682 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50556682 Open - 10.1016/j.ejmech.2020.112934 PMID: 33109396
PubChem CID162673044 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(Cl)cc(Nc2c[nH]nc2-c2nc(-c3ccc(CN4CCOCC4)cc3)c[nH]2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060543/BDB060543.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060543/BDB060543.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060543/BDB060543.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060543/BDB060543.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060543/BDB060543.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50556682 IC50 145 nM Moderate DOI: 10.1016/j.ejmech.2020.112934
PMID: 33109396 		1