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BDBM347969

E3L016013
Internal ID: BDB016013
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB016013/BDB016013.sdf
Basic Properties
Compound ID
E3L016013
Internal ID
BDB016013
Molecular formula
C25H30N8O2S
Molecular weight
506.636000
Exact mass
506.221243
XLogP
3.0281
TPSA
110.8300
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
ZVVNQPGCNBMROC-UHFFFAOYSA-N
SMILES
Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCCC4CCN(S(C)(=O)=O)C4)n3)c2)cn1
Aliases
BDBM347969 (preferred) 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[2-(1-methylsulfonylpyrrolidin-3-yl)ethyl]pyrimidin-4-amine (source_name) BDBM347969 (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:BDBM347969 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM347969 Open - 10.7270/Q29S1T4F
PubChem CID121357873 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(NCCC4CCN(S(C)(=O)=O)C4)n3)c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016013/BDB016013.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016013/BDB016013.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016013/BDB016013.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016013/BDB016013.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016013/BDB016013.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM347969 IC50 550 nM Moderate DOI: 10.7270/Q29S1T4F 1