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BDBM50639832

E3L064851
Internal ID: BDB064851
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB064851/BDB064851.sdf
Basic Properties
Compound ID
E3L064851
Internal ID
BDB064851
Molecular formula
C22H25N3O3
Molecular weight
379.460000
Exact mass
379.189592
XLogP
3.8661
TPSA
79.4900
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 1765.00000000 nM
1 activity record(s) imported
InChIKey
SQMLTGNETHMAHV-CALCHBBNSA-N
SMILES
COc1cc2c(O[C@H]3CC[C@@H](N)CC3)ncnc2cc1OCc1ccccc1
Aliases
BDBM50639832 (preferred) BDBM50639832 (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:BDBM50639832 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50639832 Open - 10.7270/Q2765KZB PMID: 38913701
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(O[C@H]3CC[C@@H](N)CC3)ncnc2cc1OCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064851/BDB064851.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064851/BDB064851.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064851/BDB064851.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064851/BDB064851.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064851/BDB064851.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50639832 IC50 1765 nM Low DOI: 10.7270/Q2765KZB
PMID: 38913701 		1