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BDBM50198044

E3L048256
Internal ID: BDB048256
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048256/BDB048256.sdf
Basic Properties
Compound ID
E3L048256
Internal ID
BDB048256
Molecular formula
C25H22N8OS
Molecular weight
482.573000
Exact mass
482.163728
XLogP
4.8015
TPSA
112.0500
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 25.00000000 nM
1 activity record(s) imported
InChIKey
WWPZBBQLQAEXGE-ZMSDRGEISA-N
SMILES
CCc1ccc(/N=C2\S/C(=C\c3ccnc(Nc4ccc(-c5nnn[nH]5)cc4)c3)C(=O)N2C)cc1
Aliases
BDBM50198044 (preferred) BDBM50198044 (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:BDBM50198044 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50198044 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 CCc1ccc(/N=C2\S/C(=C\c3ccnc(Nc4ccc(-c5nnn[nH]5)cc4)c3)C(=O)N2C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048256/BDB048256.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048256/BDB048256.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048256/BDB048256.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048256/BDB048256.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048256/BDB048256.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50198044 IC50 25 nM High DOI: 10.1021/acs.jmedchem.6b00709
PMID: 27391133 		1