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BDBM347818

E3L015862
Internal ID: BDB015862
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB015862/BDB015862.sdf
Basic Properties
Compound ID
E3L015862
Internal ID
BDB015862
Molecular formula
C24H25N5O
Molecular weight
399.498000
Exact mass
399.205910
XLogP
4.6725
TPSA
57.7600
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 > 5000.00000000 nM
1 activity record(s) imported
InChIKey
VXXIKSAPZAGIIO-UHFFFAOYSA-N
SMILES
Cc1cc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C2CCOCC2)c1
Aliases
BDBM347818 (preferred) 4-Methyl-2-[3-(1-methyl-1H-pyrazol-4-yl)-phenyl]-5-[1-(tetrahydro-pyran-4-yl)-1H-pyrazol-4-yl]-pyridine (source_name) BDBM347818 (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:BDBM347818 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM347818 Open - 10.7270/Q29S1T4F
PubChem CID121347855 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C2CCOCC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015862/BDB015862.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015862/BDB015862.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015862/BDB015862.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015862/BDB015862.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015862/BDB015862.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM347818 IC50 >5000 nM Low DOI: 10.7270/Q29S1T4F 1