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BDBM347986

E3L016030
Internal ID: BDB016030
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB016030/BDB016030.sdf
Basic Properties
Compound ID
E3L016030
Internal ID
BDB016030
Molecular formula
C22H24N8O2S2
Molecular weight
496.622000
Exact mass
496.146364
XLogP
2.6743
TPSA
118.7900
HBA / HBD
9 / 1
Rotatable bonds
7
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 3000.00000000 nM
1 activity record(s) imported
InChIKey
HSJGUJMLHMBFCN-UHFFFAOYSA-N
SMILES
Cc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NCC2CN(S(C)(=O)=O)C2)s1
Aliases
BDBM347986 (preferred) 2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[(1-methylsulfonylazetidin-3-yl)methyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine (source_name) BDBM347986 (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:BDBM347986 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM347986 Open - 10.7270/Q29S1T4F
PubChem CID121357882 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NCC2CN(S(C)(=O)=O)C2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016030/BDB016030.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016030/BDB016030.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016030/BDB016030.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016030/BDB016030.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016030/BDB016030.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM347986 IC50 3000 nM Low DOI: 10.7270/Q29S1T4F 1