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BDBM50443492

E3L056410
Internal ID: BDB056410
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056410/BDB056410.sdf
Basic Properties
Compound ID
E3L056410
Internal ID
BDB056410
Molecular formula
C18H22ClN7O
Molecular weight
387.875000
Exact mass
387.157436
XLogP
2.2826
TPSA
91.7300
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 9.00000000 nM
1 activity record(s) imported
InChIKey
KLKOJHYRAITDCX-LBPRGKRZSA-N
SMILES
CC(=O)NC[C@@H]1CCN(c2c(Cl)cnc3nc(-c4cn(C)nc4C)[nH]c23)C1
Aliases
BDBM50443492 (preferred) (S)-N-((1-(6-Chloro-2-(1,3-Dimethyl-1h-Pyrazol-4-Yl)-3h-Imidazo[4,5-B]pyridin-7-Yl)pyrrolidin-3-Yl)methyl)acetamide (source_name) BDBM50443492 (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:BDBM50443492 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50443492 Open - 10.1021/jm401115g PMID: 24195668
PubChem CID71816173 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NC[C@@H]1CCN(c2c(Cl)cnc3nc(-c4cn(C)nc4C)[nH]c23)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056410/BDB056410.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056410/BDB056410.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056410/BDB056410.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056410/BDB056410.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056410/BDB056410.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50443492 IC50 9 nM Very high DOI: 10.1021/jm401115g
PMID: 24195668 		1