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BDBM50462710

E3L057124
Internal ID: BDB057124
Activity data available Local docking-ready structure
Dock with O14965 Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB057124/BDB057124.sdf
Basic Properties
Compound ID
E3L057124
Internal ID
BDB057124
Molecular formula
C24H28N4O2S
Molecular weight
436.581000
Exact mass
436.193297
XLogP
4.5449
TPSA
76.1400
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
31 / 4
Activity summary
IC50 > 5000.00000000 nM
2 activity record(s) imported
InChIKey
IMDMAPNWXDTADU-UHFFFAOYSA-N
SMILES
O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(-c2ccncc2)cs1
Aliases
BDBM50462710 (preferred) 2-{3-[3-(Piperidin-4-Yl)propoxy]phenyl}-N-[4-(Pyridin-4-Yl)-1,3-Thiazol-2-Yl]acetamide (source_name) BDBM50462710 (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:BDBM50462710 medium
; target=Aurora kinase A
P51617 IRAK1;IRAK
Interleukin-1 receptor-associated kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50462710 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50462710 Open - 10.1016/j.bmcl.2018.06.043 PMID: 29945794
PubChem CID60097413 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(-c2ccncc2)cs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057124/BDB057124.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057124/BDB057124.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057124/BDB057124.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057124/BDB057124.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057124/BDB057124.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50462710 IC50 >5000 nM Low DOI: 10.1016/j.bmcl.2018.06.043
PMID: 29945794 		1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50462710 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2018.06.043
PMID: 29945794 		1