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BDBM50318601

E3L052495
Internal ID: BDB052495
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052495/BDB052495.sdf
Basic Properties
Compound ID
E3L052495
Internal ID
BDB052495
Molecular formula
C21H21BrN6OS
Molecular weight
485.411000
Exact mass
484.068092
XLogP
4.1747
TPSA
70.1700
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 4.00000000 nM
1 activity record(s) imported
InChIKey
NTHPWFWTUVCOKW-UHFFFAOYSA-N
SMILES
COc1ccc(-c2nc3ncc(Br)c(N4CCN(Cc5cscn5)CC4)c3[nH]2)cc1
Aliases
BDBM50318601 (preferred) 4-((4-(6-Bromo-2-(4-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-7-yl)piperazin-1-yl)methyl)thiazole (source_name) BDBM50318601 (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:BDBM50318601 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50318601 Open - 10.1021/jm100262j PMID: 20565112
PubChem CID46866896 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2nc3ncc(Br)c(N4CCN(Cc5cscn5)CC4)c3[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052495/BDB052495.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052495/BDB052495.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052495/BDB052495.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052495/BDB052495.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052495/BDB052495.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50318601 IC50 4 nM Very high DOI: 10.1021/jm100262j
PMID: 20565112 		1