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BDBM50443493

E3L056411
Internal ID: BDB056411
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056411/BDB056411.sdf
Basic Properties
Compound ID
E3L056411
Internal ID
BDB056411
Molecular formula
C17H20ClN7O
Molecular weight
373.848000
Exact mass
373.141786
XLogP
2.0350
TPSA
91.7300
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 4.00000000 nM
1 activity record(s) imported
InChIKey
XDTMWNUVKUHOQV-LLVKDONJSA-N
SMILES
CC(=O)N[C@@H]1CCN(c2c(Cl)cnc3nc(-c4cn(C)nc4C)[nH]c23)C1
Aliases
BDBM50443493 (preferred) N-[(3R)-1-[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]pyrrolidin-3-yl]acetamide (source_name) BDBM50443493 (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:BDBM50443493 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50443493 Open - 10.1021/jm401115g PMID: 24195668
PubChem CID72737597 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N[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/BDB056411/BDB056411.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056411/BDB056411.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056411/BDB056411.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056411/BDB056411.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056411/BDB056411.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50443493 IC50 4 nM Very high DOI: 10.1021/jm401115g
PMID: 24195668 		1