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BDBM50215754

E3L048744
Internal ID: BDB048744
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048744/BDB048744.sdf
Basic Properties
Compound ID
E3L048744
Internal ID
BDB048744
Molecular formula
C22H17N5O
Molecular weight
367.412000
Exact mass
367.143310
XLogP
4.6802
TPSA
79.4800
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 530.00000000 nM
1 activity record(s) imported
InChIKey
FCHLWRKNJFORCX-UHFFFAOYSA-N
SMILES
COc1ccc2nc(-c3n[nH]cc3C=Cc3cncc4ccccc34)[nH]c2c1
Aliases
BDBM50215754 (preferred) 4-[2-[5-(6-methoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]ethenyl]isoquinoline (source_name) BDBM50215754 (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:BDBM50215754 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50215754 Open - 10.1016/j.bmcl.2007.05.092 PMID: 17574416
PubChem CID136504338 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2nc(-c3n[nH]cc3C=Cc3cncc4ccccc34)[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048744/BDB048744.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048744/BDB048744.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048744/BDB048744.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048744/BDB048744.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048744/BDB048744.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50215754 IC50 530 nM Moderate DOI: 10.1016/j.bmcl.2007.05.092
PMID: 17574416 		1