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BDBM50435704

E3L056073
Internal ID: BDB056073
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056073/BDB056073.sdf
Basic Properties
Compound ID
E3L056073
Internal ID
BDB056073
Molecular formula
C25H21ClN8OS
Molecular weight
517.018000
Exact mass
516.124756
XLogP
5.9481
TPSA
124.2700
HBA / HBD
7 / 4
Rotatable bonds
7
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 1134.00000000 nM
1 activity record(s) imported
InChIKey
ZNDYJPWTJIVRSD-UHFFFAOYSA-N
SMILES
Cc1ccc2nc(-c3n[nH]cc3Nc3cc(Cl)nc(Sc4ccc(NC(=O)C5CC5)cc4)n3)[nH]c2c1
Aliases
BDBM50435704 (preferred) N-[4-[4-chloro-6-[[5-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (source_name) BDBM50435704 (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:BDBM50435704 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50435704 Open - 10.1016/j.bmcl.2013.04.039 PMID: 23664099
PubChem CID136234657 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2nc(-c3n[nH]cc3Nc3cc(Cl)nc(Sc4ccc(NC(=O)C5CC5)cc4)n3)[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056073/BDB056073.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056073/BDB056073.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056073/BDB056073.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056073/BDB056073.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056073/BDB056073.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50435704 IC50 1134 nM Low DOI: 10.1016/j.bmcl.2013.04.039
PMID: 23664099 		1