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BDBM355820

E3L016497
Internal ID: BDB016497
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB016497/BDB016497.sdf
Basic Properties
Compound ID
E3L016497
Internal ID
BDB016497
Molecular formula
C20H22N8O4
Molecular weight
438.448000
Exact mass
438.176401
XLogP
0.7427
TPSA
136.2700
HBA / HBD
7 / 2
Rotatable bonds
0
Heavy atoms / rings
32 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
IOGAJFHQVURNGY-UHFFFAOYSA-N
SMILES
CN1CCNC(=O)c2nn(C)cc2NC(=O)c2cccc(n2)-c2cnn(c2)CCOC1=O
Aliases
BDBM355820 (preferred) 10,17-Dimethyl-8-oxa-4,5,10,13,16,17,20,26-octazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-9,14,21-trione (source_name) BDBM355820 (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:BDBM355820 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM355820 Open - 10.7270/Q2CZ39FC
PubChem CID122472076 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCNC(=O)c2nn(C)cc2NC(=O)c2cccc(n2)-c2cnn(c2)CCOC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016497/BDB016497.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016497/BDB016497.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016497/BDB016497.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016497/BDB016497.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016497/BDB016497.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM355820 IC50 <100 nM High DOI: 10.7270/Q2CZ39FC 1