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BDBM271381

E3L012484
Internal ID: BDB012484
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB012484/BDB012484.sdf
Basic Properties
Compound ID
E3L012484
Internal ID
BDB012484
Molecular formula
C24H23N5O5
Molecular weight
461.478000
Exact mass
461.169919
XLogP
2.0456
TPSA
120.5000
HBA / HBD
7 / 2
Rotatable bonds
1
Heavy atoms / rings
34 / 5
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
IIBCKEBGNXPPOU-UHFFFAOYSA-N
SMILES
COc1ccc2c(c1)nc1n2CC(O)CCOc2ccc(=O)n(n2)Cc2cccc(c2)C(=O)N1
Aliases
BDBM271381 (preferred) 20-Hydroxy-14-methoxy-23-oxa-1,9,11,18,28-pentazapentacyclo[22.3.1.13,7.010,18.012,17]nonacosa-3(29),4,6,10,12(17),13,15,24(28),25-nonaene-8,27-dione (source_name) BDBM271381 (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:BDBM271381 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM271381 Open - 10.7270/Q2NV9M8K
PubChem CID136213968 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)nc1n2CC(O)CCOc2ccc(=O)n(n2)Cc2cccc(c2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012484/BDB012484.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012484/BDB012484.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012484/BDB012484.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012484/BDB012484.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012484/BDB012484.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM271381 IC50 <100 nM High DOI: 10.7270/Q2NV9M8K 1