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BDBM50318589

E3L052483
Internal ID: BDB052483
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052483/BDB052483.sdf
Basic Properties
Compound ID
E3L052483
Internal ID
BDB052483
Molecular formula
C22H22BrN7O
Molecular weight
480.370000
Exact mass
479.106920
XLogP
3.5082
TPSA
83.0600
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 8.00000000 nM
2 activity record(s) imported
InChIKey
HOYPBPPHZUIAPR-UHFFFAOYSA-N
SMILES
COc1ccc(-c2nc3ncc(Br)c(N4CCN(Cc5cncnc5)CC4)c3[nH]2)cc1
Aliases
BDBM50318589 (preferred) 6-Bromo-2-(4-methoxyphenyl)-7-(4-(pyrimidin-5-ylmethyl)piperazin-1-yl)-3Himidazo[4,5-b]pyridine (source_name) BDBM50318589 (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:BDBM50318589 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50318589 Open - 10.1016/j.ejmech.2010.10.017; 10.1021/jm100262j PMID: 21093113; 20565112
PubChem CID46866785 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2nc3ncc(Br)c(N4CCN(Cc5cncnc5)CC4)c3[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052483/BDB052483.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052483/BDB052483.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052483/BDB052483.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052483/BDB052483.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052483/BDB052483.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50318589 IC50 8 nM Very high DOI: 10.1021/jm100262j
PMID: 20565112 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50318589 IC50 8 nM Very high DOI: 10.1016/j.ejmech.2010.10.017
PMID: 21093113 		1