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BDBM355823

E3L016500
Internal ID: BDB016500
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB016500/BDB016500.sdf
Basic Properties
Compound ID
E3L016500
Internal ID
BDB016500
Molecular formula
C22H24N8O5
Molecular weight
480.485000
Exact mass
480.186966
XLogP
0.5117
TPSA
145.5000
HBA / HBD
8 / 2
Rotatable bonds
0
Heavy atoms / rings
35 / 5
Activity summary
IC50 > 5000.00000000 nM
1 activity record(s) imported
InChIKey
QJYCHNPBBAGVAL-UHFFFAOYSA-N
SMILES
Cn1cc2c(n1)C(=O)NCC1CN(CCO1)C(=O)OCCn1cc(cn1)-c1cccc(n1)C(=O)N2
Aliases
BDBM355823 (preferred) 20-Methyl-8,13-dioxa-4,5,10,16,19,20,23,29-octazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione (source_name) BDBM355823 (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:BDBM355823 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM355823 Open - 10.7270/Q2CZ39FC
PubChem CID122472079 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc2c(n1)C(=O)NCC1CN(CCO1)C(=O)OCCn1cc(cn1)-c1cccc(n1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016500/BDB016500.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016500/BDB016500.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016500/BDB016500.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016500/BDB016500.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016500/BDB016500.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM355823 IC50 >5000 nM Low DOI: 10.7270/Q2CZ39FC 1