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BDBM348052

E3L016096
Internal ID: BDB016096
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB016096/BDB016096.sdf
Basic Properties
Compound ID
E3L016096
Internal ID
BDB016096
Molecular formula
C21H23N7
Molecular weight
373.464000
Exact mass
373.201494
XLogP
3.7649
TPSA
73.4500
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
KJGJMKXKURZKFH-UHFFFAOYSA-N
SMILES
CC(C)Nc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C)c1
Aliases
BDBM348052 (preferred) 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-propan-2-ylpyrimidin-4-amine (source_name) BDBM348052 (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:BDBM348052 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM348052 Open - 10.7270/Q29S1T4F
PubChem CID121357934 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Nc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016096/BDB016096.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016096/BDB016096.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016096/BDB016096.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016096/BDB016096.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016096/BDB016096.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM348052 IC50 550 nM Moderate DOI: 10.7270/Q29S1T4F 1