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BDBM50328423

E3L052736
Internal ID: BDB052736
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052736/BDB052736.sdf
Basic Properties
Compound ID
E3L052736
Internal ID
BDB052736
Molecular formula
C17H12ClN5
Molecular weight
321.771000
Exact mass
321.078123
XLogP
4.1883
TPSA
55.1100
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
IKAPVCFGONZETI-UHFFFAOYSA-N
SMILES
Clc1ccc(Nc2nc(-c3cccnc3)cn3ccnc23)cc1
Aliases
BDBM50328423 (preferred) N-(4-chlorophenyl)-6-(pyridin-3-yl)imidazo[1,2-a]pyrazin-8-amine (source_name) BDBM50328423 (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:BDBM50328423 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50328423 Open - 10.1016/j.bmcl.2010.08.091 PMID: 20833547
PubChem CID52950167 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1ccc(Nc2nc(-c3cccnc3)cn3ccnc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052736/BDB052736.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052736/BDB052736.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052736/BDB052736.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052736/BDB052736.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052736/BDB052736.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50328423 IC50 5500 nM Low DOI: 10.1016/j.bmcl.2010.08.091
PMID: 20833547 		1