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BDBM355836

E3L016513
Internal ID: BDB016513
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB016513/BDB016513.sdf
Basic Properties
Compound ID
E3L016513
Internal ID
BDB016513
Molecular formula
C22H24N8O5
Molecular weight
480.485000
Exact mass
480.186966
XLogP
0.2461
TPSA
156.5000
HBA / HBD
8 / 3
Rotatable bonds
0
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 3000.00000000 nM
1 activity record(s) imported
InChIKey
WRTZYBOVKITHIR-UHFFFAOYSA-N
SMILES
Cn1cc2c(n1)C(=O)NC1CCN(CC1O)C(=O)OCCn1cc(cn1)-c1cccc(n1)C(=O)N2
Aliases
BDBM355836 (preferred) 26-Hydroxy-6-methyl-22-oxa-2,5,6,9,18,19,24,30-octazapentacyclo[22.2.2.111,15.116,19.04,8]triaconta-4,7,11,13,15(30),16(29),17-heptaene-3,10,23-trione (source_name) BDBM355836 (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:BDBM355836 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM355836 Open - 10.7270/Q2CZ39FC
PubChem CID122472093 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc2c(n1)C(=O)NC1CCN(CC1O)C(=O)OCCn1cc(cn1)-c1cccc(n1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016513/BDB016513.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016513/BDB016513.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016513/BDB016513.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016513/BDB016513.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016513/BDB016513.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM355836 IC50 3000 nM Low DOI: 10.7270/Q2CZ39FC 1