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BDBM50318592

E3L052486
Internal ID: BDB052486
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052486/BDB052486.sdf
Basic Properties
Compound ID
E3L052486
Internal ID
BDB052486
Molecular formula
C28H30BrClN6O
Molecular weight
581.946000
Exact mass
580.135299
XLogP
5.1952
TPSA
60.5200
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 12.00000000 nM
2 activity record(s) imported
InChIKey
IZRXRZKKTJHSGV-UHFFFAOYSA-N
SMILES
Clc1ccc(CN2CCN(c3c(Br)cnc4[nH]c(-c5ccc(CN6CCOCC6)cc5)nc34)CC2)cc1
Aliases
BDBM50318592 (preferred) 6-Bromo-7-[4-(4-Chlorobenzyl)piperazin-1-Yl]-2-[4-(Morpholin-4-Ylmethyl)phenyl]-3h-Imidazo[4,5-B]pyridine (source_name) BDBM50318592 (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:BDBM50318592 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50318592 Open - 10.1016/j.ejmech.2010.10.017; 10.1021/jm100262j PMID: 21093113; 20565112
PubChem CID46224500 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1ccc(CN2CCN(c3c(Br)cnc4[nH]c(-c5ccc(CN6CCOCC6)cc5)nc34)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052486/BDB052486.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052486/BDB052486.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052486/BDB052486.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052486/BDB052486.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052486/BDB052486.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50318592 IC50 12 nM High DOI: 10.1021/jm100262j
PMID: 20565112 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50318592 IC50 12 nM High DOI: 10.1016/j.ejmech.2010.10.017
PMID: 21093113 		1