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BDBM318829

E3L014090
Internal ID: BDB014090
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB014090/BDB014090.sdf
Basic Properties
Compound ID
E3L014090
Internal ID
BDB014090
Molecular formula
C24H26N6O5
Molecular weight
478.509000
Exact mass
478.196468
XLogP
1.6042
TPSA
129.3700
HBA / HBD
7 / 2
Rotatable bonds
1
Heavy atoms / rings
35 / 5
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
WJPDPEBXKRAWLO-UHFFFAOYSA-N
SMILES
O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCCOc2ccc(=O)n(n2)Cc2cccc1c2
Aliases
BDBM318829 (preferred) 12-(Oxan-4-yl)-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione (source_name) BDBM318829 (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:BDBM318829 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM318829 Open - 10.7270/Q2DF6T92; 10.7270/Q2SN0CCS
PubChem CID122470008 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCCOc2ccc(=O)n(n2)Cc2cccc1c2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014090/BDB014090.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014090/BDB014090.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014090/BDB014090.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014090/BDB014090.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014090/BDB014090.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM318829 IC50 550 nM Moderate DOI: 10.7270/Q2SN0CCS 1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM318829 IC50 <100 nM High DOI: 10.7270/Q2DF6T92 1