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BDBM50401446

E3L055115
Internal ID: BDB055115
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055115/BDB055115.sdf
Basic Properties
Compound ID
E3L055115
Internal ID
BDB055115
Molecular formula
C19H22ClN9O
Molecular weight
427.900000
Exact mass
427.163584
XLogP
2.3338
TPSA
104.7900
HBA / HBD
8 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 6.00000000 nM
1 activity record(s) imported
InChIKey
VIDAYUVZSUVENI-UHFFFAOYSA-N
SMILES
Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4nonc4C)CC3)c2[nH]1
Aliases
BDBM50401446 (preferred) 3-[[4-[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-4-methyl-1,2,5-oxadiazole (source_name) BDBM50401446 (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:BDBM50401446 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50401446 Open - 10.1021/jm300952s PMID: 23043539
PubChem CID71456034 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4nonc4C)CC3)c2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055115/BDB055115.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055115/BDB055115.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055115/BDB055115.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055115/BDB055115.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055115/BDB055115.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50401446 IC50 6 nM Very high DOI: 10.1021/jm300952s
PMID: 23043539 		1