< Back to small molecule database

BDBM50435695

E3L056065
Internal ID: BDB056065
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056065/BDB056065.sdf
Basic Properties
Compound ID
E3L056065
Internal ID
BDB056065
Molecular formula
C29H30ClN9OS
Molecular weight
588.141000
Exact mass
587.198255
XLogP
6.4815
TPSA
127.5100
HBA / HBD
8 / 4
Rotatable bonds
11
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 249.00000000 nM
1 activity record(s) imported
InChIKey
CXKZYGHFQYYGMN-UHFFFAOYSA-N
SMILES
CCN(CC)Cc1ccc2nc(-c3n[nH]cc3Nc3cc(Cl)nc(Sc4ccc(NC(=O)C5CC5)cc4)n3)[nH]c2c1
Aliases
BDBM50435695 (preferred) N-[4-[4-chloro-6-[[5-[6-(diethylaminomethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (source_name) BDBM50435695 (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:BDBM50435695 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50435695 Open - 10.1016/j.bmcl.2013.04.039 PMID: 23664099
PubChem CID136126930 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)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/BDB056065/BDB056065.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056065/BDB056065.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056065/BDB056065.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056065/BDB056065.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056065/BDB056065.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50435695 IC50 249 nM Moderate DOI: 10.1016/j.bmcl.2013.04.039
PMID: 23664099 		1