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BDBM347813

E3L015857
Internal ID: BDB015857
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB015857/BDB015857.sdf
Basic Properties
Compound ID
E3L015857
Internal ID
BDB015857
Molecular formula
C22H22N8O2S
Molecular weight
462.539000
Exact mass
462.158643
XLogP
2.4805
TPSA
119.7400
HBA / HBD
10 / 2
Rotatable bonds
7
Heavy atoms / rings
33 / 5
Activity summary
IC50 > 5000.00000000 nM
1 activity record(s) imported
InChIKey
PYNIUBHGKMKVBV-UHFFFAOYSA-N
SMILES
COC(=O)c1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NCC2CNC2)s1
Aliases
BDBM347813 (preferred) Methyl 5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate (source_name) BDBM347813 (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:BDBM347813 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM347813 Open - 10.7270/Q29S1T4F
PubChem CID121347816 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NCC2CNC2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015857/BDB015857.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015857/BDB015857.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015857/BDB015857.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015857/BDB015857.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015857/BDB015857.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM347813 IC50 >5000 nM Low DOI: 10.7270/Q29S1T4F 1