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BDBM347998

E3L016042
Internal ID: BDB016042
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB016042/BDB016042.sdf
Basic Properties
Compound ID
E3L016042
Internal ID
BDB016042
Molecular formula
C25H28N8OS
Molecular weight
488.621000
Exact mass
488.210679
XLogP
4.2302
TPSA
110.5100
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
YCDWHIJZUUZCMW-UHFFFAOYSA-N
SMILES
CC(=O)NC1CCC(Nc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2nnc(C)s2)CC1
Aliases
BDBM347998 (preferred) N-[4-[[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]amino]cyclohexyl]acetamide (source_name) BDBM347998 (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:BDBM347998 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM347998 Open - 10.7270/Q29S1T4F
PubChem CID121360797 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NC1CCC(Nc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2nnc(C)s2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016042/BDB016042.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016042/BDB016042.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016042/BDB016042.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016042/BDB016042.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016042/BDB016042.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM347998 IC50 550 nM Moderate DOI: 10.7270/Q29S1T4F 1