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BDBM50561827

E3L060617
Internal ID: BDB060617
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB060617/BDB060617.sdf
Basic Properties
Compound ID
E3L060617
Internal ID
BDB060617
Molecular formula
C48H63N11O9
Molecular weight
938.100000
Exact mass
937.481023
XLogP
4.0955
TPSA
259.1300
HBA / HBD
12 / 8
Rotatable bonds
30
Heavy atoms / rings
68 / 5
Activity summary
IC50 unknown 70.00000000 nM
1 activity record(s) imported
InChIKey
BOFXGQMFHWAYOV-OVCLIPMQSA-N
SMILES
CC1NC(=O)NC1CCCCCC(=O)NCCOCCOCCOCCNC(=O)CCN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)cc2)c1
Aliases
BDBM50561827 (preferred) BDBM50561827 (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:BDBM50561827 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50561827 Open - 10.1021/acsmedchemlett.0c00378 PMID: 33214835
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1NC(=O)NC1CCCCCC(=O)NCCOCCOCCOCCNC(=O)CCN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060617/BDB060617.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060617/BDB060617.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060617/BDB060617.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060617/BDB060617.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060617/BDB060617.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50561827 IC50 70 nM High DOI: 10.1021/acsmedchemlett.0c00378
PMID: 33214835 		1