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BDBM50198152

E3L048281
Internal ID: BDB048281
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048281/BDB048281.sdf
Basic Properties
Compound ID
E3L048281
Internal ID
BDB048281
Molecular formula
C17H15N3OS
Molecular weight
309.394000
Exact mass
309.093583
XLogP
3.5356
TPSA
54.3500
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 430.00000000 nM
1 activity record(s) imported
InChIKey
AJGMYXRNCCOOGW-PTNGSMBKSA-N
SMILES
CCc1ccc(/N=C2/NC(=O)/C(=C/c3ccncc3)S2)cc1
Aliases
BDBM50198152 (preferred) (5Z)-2-(4-ethylphenyl)imino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one (source_name) BDBM50198152 (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:BDBM50198152 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50198152 Open - 10.1021/acs.jmedchem.6b00709 PMID: 27391133
PubChem CID135834866 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(/N=C2/NC(=O)/C(=C/c3ccncc3)S2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048281/BDB048281.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048281/BDB048281.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048281/BDB048281.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048281/BDB048281.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048281/BDB048281.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50198152 IC50 430 nM Moderate DOI: 10.1021/acs.jmedchem.6b00709
PMID: 27391133 		1