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BDBM12086

E3L000104
Internal ID: BDB000104
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000104/BDB000104.sdf
Basic Properties
Compound ID
E3L000104
Internal ID
BDB000104
Molecular formula
C15H16N4O3
Molecular weight
300.318000
Exact mass
300.122240
XLogP
1.5327
TPSA
87.3200
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 660.00000000 nM
1 activity record(s) imported
InChIKey
WKUZSVHNZTYTJG-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)Nc2[nH]nc3c2CN(C(C)=O)C3)cc1
Aliases
BDBM12086 (preferred) N-{5-acetyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-3-yl}-4-methoxybenzamide (source_name) BDBM12086 (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:BDBM12086 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM12086 Open - 10.1016/j.bmcl.2005.10.071 PMID: 16290148
PubChem CID23645981 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)Nc2[nH]nc3c2CN(C(C)=O)C3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000104/BDB000104.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000104/BDB000104.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000104/BDB000104.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000104/BDB000104.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000104/BDB000104.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM12086 IC50 660 nM Moderate DOI: 10.1016/j.bmcl.2005.10.071
PMID: 16290148 		1