< Back to small molecule database

BDBM348048

E3L016092
Internal ID: BDB016092
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB016092/BDB016092.sdf
Basic Properties
Compound ID
E3L016092
Internal ID
BDB016092
Molecular formula
C27H32N8O
Molecular weight
484.608000
Exact mass
484.269908
XLogP
4.1955
TPSA
102.5500
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 3000.00000000 nM
1 activity record(s) imported
InChIKey
ZLPOAOZQVOSPDE-UHFFFAOYSA-N
SMILES
CC(=O)NC1(CNc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)CCCCC1
Aliases
BDBM348048 (preferred) N-[1-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide (source_name) BDBM348048 (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:BDBM348048 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM348048 Open - 10.7270/Q29S1T4F
PubChem CID121357930 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NC1(CNc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016092/BDB016092.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016092/BDB016092.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016092/BDB016092.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016092/BDB016092.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016092/BDB016092.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM348048 IC50 3000 nM Low DOI: 10.7270/Q29S1T4F 1