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BDBM50435698

E3L056067
Internal ID: BDB056067
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056067/BDB056067.sdf
Basic Properties
Compound ID
E3L056067
Internal ID
BDB056067
Molecular formula
C16H14ClN7S
Molecular weight
371.857000
Exact mass
371.071992
XLogP
4.1703
TPSA
95.1700
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 321.00000000 nM
1 activity record(s) imported
InChIKey
MFHCYEYXDLMXRP-UHFFFAOYSA-N
SMILES
CSc1nc(Cl)cc(Nc2c[nH]nc2-c2nc3ccc(C)cc3[nH]2)n1
Aliases
BDBM50435698 (preferred) 6-chloro-N-[5-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-2-methylsulfanylpyrimidin-4-amine (source_name) BDBM50435698 (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:BDBM50435698 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50435698 Open - 10.1016/j.bmcl.2013.04.039 PMID: 23664099
PubChem CID136126929 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSc1nc(Cl)cc(Nc2c[nH]nc2-c2nc3ccc(C)cc3[nH]2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056067/BDB056067.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056067/BDB056067.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056067/BDB056067.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056067/BDB056067.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056067/BDB056067.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50435698 IC50 321 nM Moderate DOI: 10.1016/j.bmcl.2013.04.039
PMID: 23664099 		1