< Back to small molecule database

BDBM50463479

E3L057149
Internal ID: BDB057149
Activity data available Local docking-ready structure
Dock with O14965 Dock with P51617 Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB057149/BDB057149.sdf
Basic Properties
Compound ID
E3L057149
Internal ID
BDB057149
Molecular formula
C19H17N5O3S2
Molecular weight
427.511000
Exact mass
427.077281
XLogP
3.2391
TPSA
116.8400
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
Ki > 2000.00000000 nM
3 activity record(s) imported
InChIKey
HIUHVDROHDSKTC-UHFFFAOYSA-N
SMILES
CS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncccc34)cs2)c1
Aliases
BDBM50463479 (preferred) 2-[3-(Methylsulfonylamino)phenyl]-~{n}-[4-(1~{h}-Pyrrolo[2,3-B]pyridin-3-Yl)-1,3-Thiazol-2-Yl]ethanamide (source_name) BDBM50463479 (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:BDBM50463479 medium
; target=Aurora kinase A
P51617 IRAK1;IRAK
Interleukin-1 receptor-associated kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50463479 medium
; target=Interleukin-1 receptor-associated kinase 1
Q92630 DYRK2
Dual specificity tyrosine-phosphorylation-regulated kinase 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50463479 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50463479 Open - 10.1016/j.bmcl.2018.06.040 PMID: 30082069
PubChem CID11690457 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncccc34)cs2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057149/BDB057149.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057149/BDB057149.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057149/BDB057149.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057149/BDB057149.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057149/BDB057149.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50463479 Ki >10000 nM Low DOI: 10.1016/j.bmcl.2018.06.040
PMID: 30082069 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM50463479 Ki >2000 nM Low DOI: 10.1016/j.bmcl.2018.06.040
PMID: 30082069 		1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50463479 Ki 2200 nM Low DOI: 10.1016/j.bmcl.2018.06.040
PMID: 30082069 		1