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BDBM50264549

E3L050337
Internal ID: BDB050337
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB050337/BDB050337.sdf
Basic Properties
Compound ID
E3L050337
Internal ID
BDB050337
Molecular formula
C18H20N2O3
Molecular weight
312.369000
Exact mass
312.147392
XLogP
3.5239
TPSA
51.5400
HBA / HBD
3 / 0
Rotatable bonds
1
Heavy atoms / rings
23 / 3
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
VVCZDXMJKPHACT-UHFFFAOYSA-N
SMILES
CN1Cc2cccc(-c3cccn3C(=O)OC(C)(C)C)c2C1=O
Aliases
BDBM50264549 (preferred) tert-butyl 2-(2-methyl-3-oxoisoindolin-4-yl)-1H-pyrrole-1-carboxylate (source_name) BDBM50264549 (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:BDBM50264549 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50264549 Open - 10.1016/j.bmcl.2008.07.090 PMID: 18718756
PubChem CID16666757 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1Cc2cccc(-c3cccn3C(=O)OC(C)(C)C)c2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050337/BDB050337.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050337/BDB050337.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050337/BDB050337.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050337/BDB050337.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050337/BDB050337.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50264549 IC50 >100000 nM Low DOI: 10.1016/j.bmcl.2008.07.090
PMID: 18718756 		1