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BDBM50215755

E3L048745
Internal ID: BDB048745
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048745/BDB048745.sdf
Basic Properties
Compound ID
E3L048745
Internal ID
BDB048745
Molecular formula
C20H17N5O3
Molecular weight
375.388000
Exact mass
375.133139
XLogP
3.3136
TPSA
105.7800
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
DPLYRWPGMCSKLU-UHFFFAOYSA-N
SMILES
COC(=O)c1cncc(C=Cc2c[nH]nc2-c2nc3ccc(OC)cc3[nH]2)c1
Aliases
BDBM50215755 (preferred) methyl 5-[2-[5-(6-methoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]ethenyl]pyridine-3-carboxylate (source_name) BDBM50215755 (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:BDBM50215755 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50215755 Open - 10.1016/j.bmcl.2007.05.092 PMID: 17574416
PubChem CID136594579 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1cncc(C=Cc2c[nH]nc2-c2nc3ccc(OC)cc3[nH]2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048745/BDB048745.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048745/BDB048745.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048745/BDB048745.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048745/BDB048745.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048745/BDB048745.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50215755 IC50 >100000 nM Low DOI: 10.1016/j.bmcl.2007.05.092
PMID: 17574416 		1