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BDBM50318571

E3L052465
Internal ID: BDB052465
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052465/BDB052465.sdf
Basic Properties
Compound ID
E3L052465
Internal ID
BDB052465
Molecular formula
C15H16BrN7OS
Molecular weight
422.312000
Exact mass
421.032041
XLogP
1.9376
TPSA
90.0400
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 81.00000000 nM
2 activity record(s) imported
InChIKey
KHNWPAGJZMTRNT-UHFFFAOYSA-N
SMILES
O=C(CN1CCN(c2c(Br)cnc3nc[nH]c23)CC1)Nc1nccs1
Aliases
BDBM50318571 (preferred) 2-[4-(6-Bromo-3H-imidazo[4,5-b]pyridin-7-yl)-piperazin-1-yl]-N-thiazol-2-ylacetamide (source_name) BDBM50318571 (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:BDBM50318571 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50318571 Open - 10.1016/j.ejmech.2010.10.017; 10.1021/jm100262j PMID: 21093113; 20565112
PubChem CID46867945 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CN1CCN(c2c(Br)cnc3nc[nH]c23)CC1)Nc1nccs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052465/BDB052465.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052465/BDB052465.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052465/BDB052465.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052465/BDB052465.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052465/BDB052465.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50318571 IC50 517 nM Moderate DOI: 10.1021/jm100262j
PMID: 20565112 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50318571 IC50 81 nM High DOI: 10.1016/j.ejmech.2010.10.017
PMID: 21093113 		1