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BDBM27077

E3L000912
Internal ID: BDB000912
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000912/BDB000912.sdf
Basic Properties
Compound ID
E3L000912
Internal ID
BDB000912
Molecular formula
C12H11N5O
Molecular weight
241.254000
Exact mass
241.096360
XLogP
1.9114
TPSA
86.4600
HBA / HBD
3 / 3
Rotatable bonds
2
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 70.00000000 nM
1 activity record(s) imported
InChIKey
LEFKZSWCBZBDLU-UHFFFAOYSA-N
SMILES
CC(=O)Nc1c[nH]nc1-c1nc2ccccc2[nH]1
Aliases
BDBM27077 (preferred) N-[3-(1H-1,3-benzodiazol-2-yl)-1H-pyrazol-4-yl]acetamide (source_name) BDBM27077 (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:BDBM27077 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27077 Open - 10.1021/jm800984v PMID: 19143567
PubChem CID135909510 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1c[nH]nc1-c1nc2ccccc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000912/BDB000912.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000912/BDB000912.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000912/BDB000912.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000912/BDB000912.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000912/BDB000912.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM27077 IC50 70 nM High DOI: 10.1021/jm800984v
PMID: 19143567 		1