< Back to small molecule database

BDBM348049

E3L016093
Internal ID: BDB016093
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB016093/BDB016093.sdf
Basic Properties
Compound ID
E3L016093
Internal ID
BDB016093
Molecular formula
C23H25N7O2S
Molecular weight
463.567000
Exact mass
463.179044
XLogP
2.9337
TPSA
107.5900
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
GMIYTDVUKKGWON-UHFFFAOYSA-N
SMILES
Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CCS(=O)(=O)CC4)n3)c2)cn1
Aliases
BDBM348049 (preferred) N-(1,1-dioxothian-4-yl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine (source_name) BDBM348049 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P51617 IRAK1;IRAK
Interleukin-1 receptor-associated kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM348049 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM348049 Open - 10.7270/Q29S1T4F
PubChem CID121357931 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CCS(=O)(=O)CC4)n3)c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016093/BDB016093.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016093/BDB016093.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016093/BDB016093.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016093/BDB016093.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016093/BDB016093.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM348049 IC50 550 nM Moderate DOI: 10.7270/Q29S1T4F 1