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BDBM50650836

E3L065288
Internal ID: BDB065288
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB065288/BDB065288.sdf
Basic Properties
Compound ID
E3L065288
Internal ID
BDB065288
Molecular formula
C23H25N5O4
Molecular weight
435.484000
Exact mass
435.190654
XLogP
2.7450
TPSA
111.3900
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
Kd unknown 13.00000000 nM
1 activity record(s) imported
InChIKey
ATVTUVKVZSYFBE-IYBDPMFKSA-N
SMILES
Cn1cc(-c2cccc(NC(=O)c3cc4c(nc3O[C@H]3C[C@@H](O)C3)OC(C)(C)C4)n2)cn1
Aliases
BDBM50650836 (preferred) BDBM50650836 (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:BDBM50650836 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50650836 Open - 10.7270/Q2VT1XSH PMID: 37413880
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cccc(NC(=O)c3cc4c(nc3O[C@H]3C[C@@H](O)C3)OC(C)(C)C4)n2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065288/BDB065288.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065288/BDB065288.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065288/BDB065288.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065288/BDB065288.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065288/BDB065288.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50650836 Kd 13 nM High DOI: 10.7270/Q2VT1XSH
PMID: 37413880 		1