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BDBM50215756

E3L048746
Internal ID: BDB048746
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048746/BDB048746.sdf
Basic Properties
Compound ID
E3L048746
Internal ID
BDB048746
Molecular formula
C19H17N5O
Molecular weight
331.379000
Exact mass
331.143310
XLogP
3.8354
TPSA
79.4800
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
WZMDQWFGHYPLKD-UHFFFAOYSA-N
SMILES
COc1ccc2nc(-c3n[nH]cc3C=Cc3cnccc3C)[nH]c2c1
Aliases
BDBM50215756 (preferred) 6-methoxy-2-[4-[2-(4-methyl-3-pyridinyl)ethenyl]-1H-pyrazol-5-yl]-1H-benzimidazole (source_name) BDBM50215756 (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:BDBM50215756 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50215756 Open - 10.1016/j.bmcl.2007.05.092 PMID: 17574416
PubChem CID136646094 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2nc(-c3n[nH]cc3C=Cc3cnccc3C)[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048746/BDB048746.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048746/BDB048746.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048746/BDB048746.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048746/BDB048746.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048746/BDB048746.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50215756 IC50 550 nM Moderate DOI: 10.1016/j.bmcl.2007.05.092
PMID: 17574416 		1