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BDBM50328432

E3L052745
Internal ID: BDB052745
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052745/BDB052745.sdf
Basic Properties
Compound ID
E3L052745
Internal ID
BDB052745
Molecular formula
C24H20N6O3S
Molecular weight
472.530000
Exact mass
472.131760
XLogP
4.3443
TPSA
110.5100
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 4500.00000000 nM
1 activity record(s) imported
InChIKey
RVRVNDPJMUXRRH-UHFFFAOYSA-N
SMILES
COc1ccc(Nc2nc(-c3cccc(NS(=O)(=O)c4cccnc4)c3)cn3ccnc23)cc1
Aliases
BDBM50328432 (preferred) N-(3-(8-(4-methoxyphenylamino)imidazo[1,2-a]pyrazin-6-yl)phenyl)pyridine-3-sulfonamide (source_name) BDBM50328432 (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:BDBM50328432 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50328432 Open - 10.1016/j.bmcl.2010.08.091 PMID: 20833547
PubChem CID52945074 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Nc2nc(-c3cccc(NS(=O)(=O)c4cccnc4)c3)cn3ccnc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052745/BDB052745.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052745/BDB052745.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052745/BDB052745.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052745/BDB052745.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052745/BDB052745.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50328432 IC50 4500 nM Low DOI: 10.1016/j.bmcl.2010.08.091
PMID: 20833547 		1