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BDBM50651830

E3L065401
Internal ID: BDB065401
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB065401/BDB065401.sdf
Basic Properties
Compound ID
E3L065401
Internal ID
BDB065401
Molecular formula
C20H26N4OS
Molecular weight
370.522000
Exact mass
370.182732
XLogP
4.2765
TPSA
62.0400
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
26 / 4
Activity summary
IC50 < 5000.00000000 nM
1 activity record(s) imported
InChIKey
UPRSMFSVVWXPPV-KKUMJFAQSA-N
SMILES
CN(C)[C@H]1CC[C@H](Oc2ncnc3sc4c(c23)[C@@H](CCC#N)CC4)CC1
Aliases
BDBM50651830 (preferred) BDBM50651830 (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:BDBM50651830 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50651830 Open - 10.7270/Q2Z89J3F PMID: 37402343
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)[C@H]1CC[C@H](Oc2ncnc3sc4c(c23)[C@@H](CCC#N)CC4)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065401/BDB065401.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065401/BDB065401.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065401/BDB065401.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065401/BDB065401.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065401/BDB065401.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50651830 IC50 <5000 nM Uncertain DOI: 10.7270/Q2Z89J3F
PMID: 37402343 		1