< Back to small molecule database

BDBM50318575

E3L052469
Internal ID: BDB052469
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052469/BDB052469.sdf
Basic Properties
Compound ID
E3L052469
Internal ID
BDB052469
Molecular formula
C26H29ClN8O2S
Molecular weight
553.092000
Exact mass
552.182271
XLogP
3.3277
TPSA
102.5100
HBA / HBD
9 / 2
Rotatable bonds
7
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 3.00000000 nM
2 activity record(s) imported
InChIKey
GJCRGNNUWDUYFF-UHFFFAOYSA-N
SMILES
O=C(CN1CCN(c2c(Cl)cnc3nc(-c4ccc(CN5CCOCC5)cc4)[nH]c23)CC1)Nc1nccs1
Aliases
BDBM50318575 (preferred) 2-{4-[6-Chloro-2-(4-morpholin-4-ylmethylphenyl)-3H-imidazo[4,5-b]pyridin-7-yl]-piperazin-1-yl}-N-thiazol-2-yl-acetamide (source_name) BDBM50318575 (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:BDBM50318575 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50318575 Open - 10.1016/j.ejmech.2010.10.017; 10.1021/jm100262j PMID: 21093113; 20565112
PubChem CID46868083 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CN1CCN(c2c(Cl)cnc3nc(-c4ccc(CN5CCOCC5)cc4)[nH]c23)CC1)Nc1nccs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052469/BDB052469.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052469/BDB052469.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052469/BDB052469.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052469/BDB052469.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052469/BDB052469.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50318575 IC50 3 nM Very high DOI: 10.1021/jm100262j
PMID: 20565112 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50318575 IC50 3 nM Very high DOI: 10.1016/j.ejmech.2010.10.017
PMID: 21093113 		1