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BDBM347903

E3L015947
Internal ID: BDB015947
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB015947/BDB015947.sdf
Basic Properties
Compound ID
E3L015947
Internal ID
BDB015947
Molecular formula
C23H26N8O
Molecular weight
430.516000
Exact mass
430.222957
XLogP
2.8827
TPSA
102.5500
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
IC50 > 5000.00000000 nM
1 activity record(s) imported
InChIKey
NBOIOHHVHAPORR-UHFFFAOYSA-N
SMILES
CC(=O)NCCCNc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C)c1
Aliases
BDBM347903 (preferred) N-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]acetamide (source_name) BDBM347903 (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:BDBM347903 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM347903 Open - 10.7270/Q29S1T4F
PubChem CID121357810 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NCCCNc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015947/BDB015947.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015947/BDB015947.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015947/BDB015947.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015947/BDB015947.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015947/BDB015947.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM347903 IC50 >5000 nM Low DOI: 10.7270/Q29S1T4F 1