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BDBM50021626

E3L044088
Internal ID: BDB044088
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB044088/BDB044088.sdf
Basic Properties
Compound ID
E3L044088
Internal ID
BDB044088
Molecular formula
C18H23N3O2S
Molecular weight
345.468000
Exact mass
345.151098
XLogP
3.0535
TPSA
63.1300
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
PNMQDIXULZYDDT-UHFFFAOYSA-N
SMILES
CC(C)(C)CNC(=O)CC1CNC(=O)c2cc(-c3ccsc3)cn21
Aliases
BDBM50021626 (preferred) N-(2,2-dimethylpropyl)-2-(1-oxo-7-thiophen-3-yl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl)acetamide (source_name) BDBM50021626 (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:BDBM50021626 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50021626 Open - 10.1016/j.bmc.2013.09.054 PMID: 24139169
PubChem CID90645194 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)CNC(=O)CC1CNC(=O)c2cc(-c3ccsc3)cn21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044088/BDB044088.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044088/BDB044088.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044088/BDB044088.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044088/BDB044088.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044088/BDB044088.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50021626 IC50 >10000 nM Low DOI: 10.1016/j.bmc.2013.09.054
PMID: 24139169 		1