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BDBM50435699

E3L056068
Internal ID: BDB056068
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056068/BDB056068.sdf
Basic Properties
Compound ID
E3L056068
Internal ID
BDB056068
Molecular formula
C16H14ClN7
Molecular weight
339.790000
Exact mass
339.099921
XLogP
3.7568
TPSA
95.1700
HBA / HBD
5 / 3
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 91.00000000 nM
1 activity record(s) imported
InChIKey
OJBKYYOYGSVDKS-UHFFFAOYSA-N
SMILES
Cc1ccc2nc(-c3n[nH]cc3Nc3cc(Cl)nc(C)n3)[nH]c2c1
Aliases
BDBM50435699 (preferred) 6-chloro-2-methyl-N-[5-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]pyrimidin-4-amine (source_name) BDBM50435699 (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:BDBM50435699 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50435699 Open - 10.1016/j.bmcl.2013.04.039 PMID: 23664099
PubChem CID136126928 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2nc(-c3n[nH]cc3Nc3cc(Cl)nc(C)n3)[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056068/BDB056068.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056068/BDB056068.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056068/BDB056068.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056068/BDB056068.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056068/BDB056068.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50435699 IC50 91 nM High DOI: 10.1016/j.bmcl.2013.04.039
PMID: 23664099 		1