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BDBM355828

E3L016505
Internal ID: BDB016505
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB016505/BDB016505.sdf
Basic Properties
Compound ID
E3L016505
Internal ID
BDB016505
Molecular formula
C23H27N7O3S
Molecular weight
481.582000
Exact mass
481.189609
XLogP
2.6121
TPSA
115.9600
HBA / HBD
7 / 2
Rotatable bonds
1
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
WMIWTQABSHYHQO-UHFFFAOYSA-N
SMILES
O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCSCCCn2cc(cn2)-c2cccc1n2
Aliases
BDBM355828 (preferred) 16-(Oxan-4-yl)-9-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione (source_name) BDBM355828 (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:BDBM355828 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM355828 Open - 10.7270/Q2CZ39FC
PubChem CID122472088 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCSCCCn2cc(cn2)-c2cccc1n2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016505/BDB016505.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016505/BDB016505.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016505/BDB016505.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016505/BDB016505.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016505/BDB016505.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM355828 IC50 550 nM Moderate DOI: 10.7270/Q2CZ39FC 1