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BDBM348050

E3L016094
Internal ID: BDB016094
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB016094/BDB016094.sdf
Basic Properties
Compound ID
E3L016094
Internal ID
BDB016094
Molecular formula
C27H32N8O
Molecular weight
484.608000
Exact mass
484.269908
XLogP
4.1476
TPSA
93.7600
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
IC50 > 5000.00000000 nM
1 activity record(s) imported
InChIKey
MPOBKMHNZGARAK-UHFFFAOYSA-N
SMILES
CC(=O)N1CCCCC1CCNc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C)c1
Aliases
BDBM348050 (preferred) 1-[2-[2-[[5-(1-Methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]piperidin-1-yl]ethanone (source_name) BDBM348050 (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:BDBM348050 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM348050 Open - 10.7270/Q29S1T4F
PubChem CID121357937 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCCCC1CCNc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016094/BDB016094.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016094/BDB016094.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016094/BDB016094.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016094/BDB016094.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016094/BDB016094.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM348050 IC50 >5000 nM Low DOI: 10.7270/Q29S1T4F 1