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BDBM50198083

E3L048278
Internal ID: BDB048278
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048278/BDB048278.sdf
Basic Properties
Compound ID
E3L048278
Internal ID
BDB048278
Molecular formula
C16H13N3OS
Molecular weight
295.367000
Exact mass
295.077933
XLogP
3.3154
TPSA
45.5600
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 9000.00000000 nM
1 activity record(s) imported
InChIKey
PGENWZYYRAFGOG-ZXTBRZHZSA-N
SMILES
CN1C(=O)/C(=C/c2ccncc2)S/C1=N\c1ccccc1
Aliases
BDBM50198083 (preferred) BDBM50198083 (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:BDBM50198083 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50198083 Open - 10.1021/acs.jmedchem.6b00709 PMID: 27391133
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)/C(=C/c2ccncc2)S/C1=N\c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048278/BDB048278.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048278/BDB048278.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048278/BDB048278.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048278/BDB048278.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048278/BDB048278.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50198083 IC50 9000 nM Low DOI: 10.1021/acs.jmedchem.6b00709
PMID: 27391133 		1