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BDBM588179

E3L029353
Internal ID: BDB029353
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB029353/BDB029353.sdf
Basic Properties
Compound ID
E3L029353
Internal ID
BDB029353
Molecular formula
C44H46N10O8
Molecular weight
842.914000
Exact mass
842.350008
XLogP
3.9424
TPSA
222.8400
HBA / HBD
12 / 4
Rotatable bonds
17
Heavy atoms / rings
62 / 8
Activity summary
IC50 unknown 40.00000000 nM
1 activity record(s) imported
InChIKey
VVQWKIHKNXGJKG-UHFFFAOYSA-N
SMILES
O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCCC(=O)N4CCC(c5cnn(-c6ccccn6)c5NC(=O)c5cccc(-c6cc[nH]c6)n5)CC4)c3C2=O)C(=O)N1
Aliases
BDBM588179 (preferred) BDBM588179 (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:BDBM588179 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM588179 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(NCCOCCOCCCC(=O)N4CCC(c5cnn(-c6ccccn6)c5NC(=O)c5cccc(-c6cc[nH]c6)n5)CC4)c3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029353/BDB029353.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029353/BDB029353.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029353/BDB029353.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029353/BDB029353.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029353/BDB029353.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM588179 IC50 40 nM High DOI: 10.7270/Q2DB85PV 1