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BDBM50556679

E3L060540
Internal ID: BDB060540
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB060540/BDB060540.sdf
Basic Properties
Compound ID
E3L060540
Internal ID
BDB060540
Molecular formula
C24H23ClN6O2
Molecular weight
462.941000
Exact mass
462.157102
XLogP
4.2047
TPSA
98.9300
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 2514.00000000 nM
1 activity record(s) imported
InChIKey
BTQZAKFCYCVYSL-UHFFFAOYSA-N
SMILES
O=C(Nc1c[nH]nc1-c1nc(-c2ccc(CN3CCOCC3)cc2)c[nH]1)c1ccc(Cl)cc1
Aliases
BDBM50556679 (preferred) 4-chloro-N-[5-[5-[4-(morpholin-4-ylmethyl)phenyl]-1H-imidazol-2-yl]-1H-pyrazol-4-yl]benzamide (source_name) BDBM50556679 (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:BDBM50556679 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50556679 Open - 10.1016/j.ejmech.2020.112934 PMID: 33109396
PubChem CID162659235 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1c[nH]nc1-c1nc(-c2ccc(CN3CCOCC3)cc2)c[nH]1)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060540/BDB060540.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060540/BDB060540.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060540/BDB060540.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060540/BDB060540.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060540/BDB060540.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50556679 IC50 2514 nM Low DOI: 10.1016/j.ejmech.2020.112934
PMID: 33109396 		1