< Back to small molecule database

BDBM12089

E3L000107
Internal ID: BDB000107
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000107/BDB000107.sdf
Basic Properties
Compound ID
E3L000107
Internal ID
BDB000107
Molecular formula
C15H14N4O4
Molecular weight
314.301000
Exact mass
314.101505
XLogP
1.2528
TPSA
96.5500
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
CSCKQHQDABTYNP-UHFFFAOYSA-N
SMILES
CC(=O)N1Cc2n[nH]c(NC(=O)c3ccc4c(c3)OCO4)c2C1
Aliases
BDBM12089 (preferred) N-{5-acetyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-3-yl}-2H-1,3-benzodioxole-5-carboxamide (source_name) BDBM12089 (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:BDBM12089 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM12089 Open - 10.1016/j.bmcl.2005.10.071 PMID: 16290148
PubChem CID23645984 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1Cc2n[nH]c(NC(=O)c3ccc4c(c3)OCO4)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000107/BDB000107.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000107/BDB000107.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000107/BDB000107.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000107/BDB000107.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000107/BDB000107.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM12089 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2005.10.071
PMID: 16290148 		1