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BDBM27079

E3L000914
Internal ID: BDB000914
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000914/BDB000914.sdf
Basic Properties
Compound ID
E3L000914
Internal ID
BDB000914
Molecular formula
C22H22N6O2
Molecular weight
402.458000
Exact mass
402.180424
XLogP
3.0375
TPSA
98.9300
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 3.50000000 nM
1 activity record(s) imported
InChIKey
CMEKRUHUVGTVLK-UHFFFAOYSA-N
SMILES
O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)c1ccccc1
Aliases
BDBM27079 (preferred) N-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-2-yl]-1H-pyrazol-4-yl}benzamide (source_name) BDBM27079 (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:BDBM27079 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27079 Open - 10.1021/jm800984v PMID: 19143567
PubChem CID135909511 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000914/BDB000914.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000914/BDB000914.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000914/BDB000914.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000914/BDB000914.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000914/BDB000914.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM27079 IC50 3.5 nM Very high DOI: 10.1021/jm800984v
PMID: 19143567 		1