< Back to small molecule database

BDBM50463484

E3L057151
Internal ID: BDB057151
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057151/BDB057151.sdf
Basic Properties
Compound ID
E3L057151
Internal ID
BDB057151
Molecular formula
C26H30N6O2S
Molecular weight
490.633000
Exact mass
490.215095
XLogP
3.8839
TPSA
86.3800
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
35 / 5
Activity summary
Ki > 1000.00000000 nM
1 activity record(s) imported
InChIKey
KWQRIWDMNAKJAF-UHFFFAOYSA-N
SMILES
CN1CCN(CCCOc2cccc(CC(=O)Nc3nc(-c4c[nH]c5ncccc45)cs3)c2)CC1
Aliases
BDBM50463484 (preferred) 2-[3-[3-(4-Methylpiperazin-1-Yl)propoxy]phenyl]-~{n}-[4-(1~{h}-Pyrrolo[2,3-B]pyridin-3-Yl)-1,3-Thiazol-2-Yl]ethanamide (source_name) BDBM50463484 (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:BDBM50463484 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50463484 Open - 10.1016/j.bmcl.2018.06.040 PMID: 30082069
PubChem CID11705863 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(CCCOc2cccc(CC(=O)Nc3nc(-c4c[nH]c5ncccc45)cs3)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057151/BDB057151.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057151/BDB057151.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057151/BDB057151.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057151/BDB057151.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057151/BDB057151.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50463484 Ki >1000 nM Moderate DOI: 10.1016/j.bmcl.2018.06.040
PMID: 30082069 		1