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BDBM50318584

E3L052478
Internal ID: BDB052478
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052478/BDB052478.sdf
Basic Properties
Compound ID
E3L052478
Internal ID
BDB052478
Molecular formula
C25H28BrN7
Molecular weight
506.452000
Exact mass
505.158956
XLogP
4.7316
TPSA
64.1800
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 55.00000000 nM
2 activity record(s) imported
InChIKey
HIITXBGCPLLMTN-UHFFFAOYSA-N
SMILES
CC(c1ccncc1)N1CCN(c2c(Br)cnc3nc(-c4ccc(N(C)C)cc4)[nH]c23)CC1
Aliases
BDBM50318584 (preferred) 4-(6-Bromo-7-(4-(1-(pyridin-4-yl)ethyl)piperazin-1-yl)-3H-imidazo[4,5-b]pyridin-2-yl)-N,N-dimethylaniline (source_name) BDBM50318584 (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:BDBM50318584 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50318584 Open - 10.1016/j.ejmech.2010.10.017; 10.1021/jm100262j PMID: 21093113; 20565112
PubChem CID46868647 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(c1ccncc1)N1CCN(c2c(Br)cnc3nc(-c4ccc(N(C)C)cc4)[nH]c23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052478/BDB052478.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052478/BDB052478.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052478/BDB052478.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052478/BDB052478.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052478/BDB052478.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50318584 IC50 85 nM High DOI: 10.1021/jm100262j
PMID: 20565112 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50318584 IC50 55 nM High DOI: 10.1016/j.ejmech.2010.10.017
PMID: 21093113 		1