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BDBM50215752

E3L048742
Internal ID: BDB048742
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048742/BDB048742.sdf
Basic Properties
Compound ID
E3L048742
Internal ID
BDB048742
Molecular formula
C22H23N7
Molecular weight
385.475000
Exact mass
385.201494
XLogP
3.2702
TPSA
76.7300
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
29 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
LTPJBJXFWRHNJB-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc3nc(-c4n[nH]cc4C=Cc4cccnc4)[nH]c3c2)CC1
Aliases
BDBM50215752 (preferred) 6-(4-methylpiperazin-1-yl)-2-[4-(2-pyridin-3-ylethenyl)-1H-pyrazol-5-yl]-1H-benzimidazole (source_name) BDBM50215752 (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:BDBM50215752 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50215752 Open - 10.1016/j.bmcl.2007.05.092 PMID: 17574416
PubChem CID136653841 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc3nc(-c4n[nH]cc4C=Cc4cccnc4)[nH]c3c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048742/BDB048742.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048742/BDB048742.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048742/BDB048742.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048742/BDB048742.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048742/BDB048742.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50215752 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2007.05.092
PMID: 17574416 		1