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BDBM355835

E3L016512
Internal ID: BDB016512
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB016512/BDB016512.sdf
Basic Properties
Compound ID
E3L016512
Internal ID
BDB016512
Molecular formula
C23H26N6O4
Molecular weight
450.499000
Exact mass
450.201553
XLogP
2.1104
TPSA
112.3000
HBA / HBD
6 / 2
Rotatable bonds
1
Heavy atoms / rings
33 / 5
Activity summary
IC50 > 5000.00000000 nM
1 activity record(s) imported
InChIKey
CROQRZWPOTWTIY-UHFFFAOYSA-N
SMILES
O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCOCCn2cc(cn2)-c2cccc1c2
Aliases
BDBM355835 (preferred) 15-(Oxan-4-yl)-8-oxa-4,5,11,14,15,18-hexazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione (source_name) BDBM355835 (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:BDBM355835 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM355835 Open - 10.7270/Q2CZ39FC
PubChem CID122472094 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCOCCn2cc(cn2)-c2cccc1c2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016512/BDB016512.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016512/BDB016512.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016512/BDB016512.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016512/BDB016512.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016512/BDB016512.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM355835 IC50 >5000 nM Low DOI: 10.7270/Q2CZ39FC 1