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BDBM247370

E3L012025
Internal ID: BDB012025
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB012025/BDB012025.sdf
Basic Properties
Compound ID
E3L012025
Internal ID
BDB012025
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 52.00000000 nM
1 activity record(s) imported
InChIKey
ZYQKMYRXVHUATB-UHFFFAOYSA-N
SMILES
Cc1nc(CN2CCN(c3c(Cl)cnc4[nH]c(-c5cn(C)nc5C)nc34)CC2)no1
Aliases
BDBM247370 (preferred) 3-((4-(6-Chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl)piperazin-1-yl)methyl)-5-methyl-1,2,4-oxadiazole (source_name) BDBM247370 (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:BDBM247370 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM247370 Open - 10.7270/Q2PV6J9C
PubChem CID71463198 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(CN2CCN(c3c(Cl)cnc4[nH]c(-c5cn(C)nc5C)nc34)CC2)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012025/BDB012025.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012025/BDB012025.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012025/BDB012025.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012025/BDB012025.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012025/BDB012025.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM247370 IC50 52 nM High DOI: 10.7270/Q2PV6J9C 1