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BDBM318833

E3L014094
Internal ID: BDB014094
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB014094/BDB014094.sdf
Basic Properties
Compound ID
E3L014094
Internal ID
BDB014094
Molecular formula
C22H25N7O4
Molecular weight
451.487000
Exact mass
451.196802
XLogP
1.4027
TPSA
133.0300
HBA / HBD
7 / 2
Rotatable bonds
0
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 3000.00000000 nM
2 activity record(s) imported
InChIKey
AHFFIIHDSQMDME-UHFFFAOYSA-N
SMILES
CC(C)(C)n1cc2c(n1)C(=O)NCCCOc1ccc(=O)n(n1)Cc1cccc(n1)C(=O)N2
Aliases
BDBM318833 (preferred) 12-Tert-butyl-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione (source_name) BDBM318833 (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:BDBM318833 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM318833 Open - 10.7270/Q2DF6T92; 10.7270/Q2SN0CCS
PubChem CID122470054 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)n1cc2c(n1)C(=O)NCCCOc1ccc(=O)n(n1)Cc1cccc(n1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014094/BDB014094.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014094/BDB014094.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014094/BDB014094.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014094/BDB014094.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014094/BDB014094.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM318833 IC50 >5000 nM Low DOI: 10.7270/Q2SN0CCS 1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM318833 IC50 3000 nM Low DOI: 10.7270/Q2DF6T92 1