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BDBM50563891

E3L060698
Internal ID: BDB060698
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB060698/BDB060698.sdf
Basic Properties
Compound ID
E3L060698
Internal ID
BDB060698
Molecular formula
C21H25N7O3
Molecular weight
423.477000
Exact mass
423.201888
XLogP
4.3441
TPSA
126.2300
HBA / HBD
8 / 4
Rotatable bonds
4
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 179.00000000 nM
1 activity record(s) imported
InChIKey
WPXVVAWAHQHJPF-UHFFFAOYSA-N
SMILES
CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1
Aliases
BDBM50563891 (preferred) 1-(5-Tert-butyl-1,2-oxazol-3-yl)-3-[4-(6,7,8,9-tetrahydropyrimido[5,4-b][1,4]oxazepin-4-ylamino)phenyl]urea (source_name) BDBM50563891 (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:BDBM50563891 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50563891 Open - 10.1016/j.ejmech.2017.09.018 PMID: 29133048
PubChem CID162673880 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060698/BDB060698.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060698/BDB060698.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060698/BDB060698.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060698/BDB060698.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060698/BDB060698.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50563891 IC50 179 nM Moderate DOI: 10.1016/j.ejmech.2017.09.018
PMID: 29133048 		1