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BDBM271363

E3L012467
Internal ID: BDB012467
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB012467/BDB012467.sdf
Basic Properties
Compound ID
E3L012467
Internal ID
BDB012467
Molecular formula
C23H21N5O4
Molecular weight
431.452000
Exact mass
431.159354
XLogP
2.0370
TPSA
111.2700
HBA / HBD
6 / 2
Rotatable bonds
0
Heavy atoms / rings
32 / 5
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
MWBQFSSKOSGUEM-UHFFFAOYSA-N
SMILES
O=C1Nc2nc3ccccc3n2CC(O)CCOc2ccc(=O)n(n2)Cc2cccc1c2
Aliases
BDBM271363 (preferred) 20-Hydroxy-23-oxa-1,9,11,18,28-pentazapentacyclo[22.3.1.13,7.010,18.012,17]nonacosa-3(29),4,6,10,12,14,16,24(28),25-nonaene-8,27-dione (source_name) BDBM271363 (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:BDBM271363 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM271363 Open - 10.7270/Q2NV9M8K
PubChem CID136213951 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Nc2nc3ccccc3n2CC(O)CCOc2ccc(=O)n(n2)Cc2cccc1c2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012467/BDB012467.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012467/BDB012467.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012467/BDB012467.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012467/BDB012467.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012467/BDB012467.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM271363 IC50 <100 nM High DOI: 10.7270/Q2NV9M8K 1