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BDBM348069

E3L016113
Internal ID: BDB016113
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB016113/BDB016113.sdf
Basic Properties
Compound ID
E3L016113
Internal ID
BDB016113
Molecular formula
C26H30N8O2
Molecular weight
486.580000
Exact mass
486.249172
XLogP
2.7299
TPSA
113.9900
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 > 5000.00000000 nM
1 activity record(s) imported
InChIKey
LHUBYRTWKIWVMJ-UHFFFAOYSA-N
SMILES
CC(=O)N1CCC(O)(CNc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)CC1
Aliases
BDBM348069 (preferred) 1-[4-Hydroxy-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone (source_name) BDBM348069 (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:BDBM348069 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM348069 Open - 10.7270/Q29S1T4F
PubChem CID121357947 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCC(O)(CNc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016113/BDB016113.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016113/BDB016113.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016113/BDB016113.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016113/BDB016113.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016113/BDB016113.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM348069 IC50 >5000 nM Low DOI: 10.7270/Q29S1T4F 1