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BDBM50318590

E3L052484
Internal ID: BDB052484
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052484/BDB052484.sdf
Basic Properties
Compound ID
E3L052484
Internal ID
BDB052484
Molecular formula
C26H29BrN8O
Molecular weight
549.477000
Exact mass
548.164770
XLogP
3.3318
TPSA
86.3000
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 6.00000000 nM
2 activity record(s) imported
InChIKey
GHFLJXVPVDOMRW-UHFFFAOYSA-N
SMILES
Brc1cnc2nc(-c3ccc(CN4CCOCC4)cc3)[nH]c2c1N1CCN(Cc2cncnc2)CC1
Aliases
BDBM50318590 (preferred) 4-(4-(6-Bromo-7-(4-(pyrimidin-5-ylmethyl)piperazin-1-yl)-3H-imidazo[4,5-b]pyridin-2-yl)benzyl)morpholine (source_name) BDBM50318590 (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:BDBM50318590 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50318590 Open - 10.1016/j.ejmech.2010.10.017; 10.1021/jm100262j PMID: 21093113; 20565112
PubChem CID46866898 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Brc1cnc2nc(-c3ccc(CN4CCOCC4)cc3)[nH]c2c1N1CCN(Cc2cncnc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052484/BDB052484.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052484/BDB052484.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052484/BDB052484.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052484/BDB052484.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052484/BDB052484.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50318590 IC50 6 nM Very high DOI: 10.1021/jm100262j
PMID: 20565112 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50318590 IC50 6 nM Very high DOI: 10.1016/j.ejmech.2010.10.017
PMID: 21093113 		1