< Back to small molecule database

BDBM50462709

E3L057123
Internal ID: BDB057123
Activity data available Local docking-ready structure
Dock with O14965 Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB057123/BDB057123.sdf
Basic Properties
Compound ID
E3L057123
Internal ID
BDB057123
Molecular formula
C23H27N5O2S
Molecular weight
437.569000
Exact mass
437.188546
XLogP
3.0604
TPSA
79.3800
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
31 / 4
Activity summary
IC50 > 1000.00000000 nM
2 activity record(s) imported
InChIKey
XLMFBNMLEHYJGT-UHFFFAOYSA-N
SMILES
O=C(Cc1cccc(OCCCN2CCNCC2)c1)Nc1nc(-c2ccncc2)cs1
Aliases
BDBM50462709 (preferred) 2-[3-(3-Piperazin-1-yl-propoxy)-phenyl]-n-(4-pyridin-4-yl-thiazol-2-yl)-acetamide (source_name) BDBM50462709 (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:BDBM50462709 medium
; target=Aurora kinase A
P51617 IRAK1;IRAK
Interleukin-1 receptor-associated kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50462709 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50462709 Open - 10.1016/j.bmcl.2018.06.043 PMID: 29945794
PubChem CID60097495 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Cc1cccc(OCCCN2CCNCC2)c1)Nc1nc(-c2ccncc2)cs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057123/BDB057123.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057123/BDB057123.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057123/BDB057123.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057123/BDB057123.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057123/BDB057123.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50462709 IC50 >1000 nM Moderate DOI: 10.1016/j.bmcl.2018.06.043
PMID: 29945794 		1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50462709 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2018.06.043
PMID: 29945794 		1