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BDBM12087

E3L000105
Internal ID: BDB000105
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000105/BDB000105.sdf
Basic Properties
Compound ID
E3L000105
Internal ID
BDB000105
Molecular formula
C15H13N5O2
Molecular weight
295.302000
Exact mass
295.106925
XLogP
1.3958
TPSA
101.8800
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 8500.00000000 nM
1 activity record(s) imported
InChIKey
INFKSNNETMNNPG-UHFFFAOYSA-N
SMILES
CC(=O)N1Cc2n[nH]c(NC(=O)c3ccc(C#N)cc3)c2C1
Aliases
BDBM12087 (preferred) 4-cyano-N-{5-acetyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-3-yl}benzamide (source_name) BDBM12087 (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:BDBM12087 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM12087 Open - 10.1016/j.bmcl.2005.10.071 PMID: 16290148
PubChem CID23645982 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)c3ccc(C#N)cc3)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000105/BDB000105.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000105/BDB000105.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000105/BDB000105.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000105/BDB000105.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000105/BDB000105.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM12087 IC50 8500 nM Low DOI: 10.1016/j.bmcl.2005.10.071
PMID: 16290148 		1