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BDBM588178

E3L029352
Internal ID: BDB029352
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB029352/BDB029352.sdf
Basic Properties
Compound ID
E3L029352
Internal ID
BDB029352
Molecular formula
C42H43N11O8
Molecular weight
829.875000
Exact mass
829.329607
XLogP
2.9473
TPSA
235.7300
HBA / HBD
13 / 4
Rotatable bonds
16
Heavy atoms / rings
61 / 8
Activity summary
IC50 unknown 42.00000000 nM
1 activity record(s) imported
InChIKey
FQGLEOSEPJEJPE-UHFFFAOYSA-N
SMILES
O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCC(=O)N4CCC(c5cc(NC(=O)c6cccc(-c7ccn[nH]7)n6)n(-c6ccccn6)n5)CC4)c3C2=O)C(=O)N1
Aliases
BDBM588178 (preferred) BDBM588178 (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:BDBM588178 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM588178 Open - 10.7270/Q2DB85PV
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCC(=O)N4CCC(c5cc(NC(=O)c6cccc(-c7ccn[nH]7)n6)n(-c6ccccn6)n5)CC4)c3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029352/BDB029352.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029352/BDB029352.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029352/BDB029352.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029352/BDB029352.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029352/BDB029352.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM588178 IC50 42 nM High DOI: 10.7270/Q2DB85PV 1