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BDBM50515377

E3L058693
Internal ID: BDB058693
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB058693/BDB058693.sdf
Basic Properties
Compound ID
E3L058693
Internal ID
BDB058693
Molecular formula
C48H59N7O11S
Molecular weight
942.105000
Exact mass
941.399327
XLogP
3.0321
TPSA
242.8600
HBA / HBD
14 / 5
Rotatable bonds
21
Heavy atoms / rings
67 / 6
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
HEUMLQGYGXEOHM-UPOJZSHJSA-N
SMILES
COc1cc2c(OC[C@@H]3CCC(=O)N3)ncc(C#CCOCCOCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)c2cc1C(N)=O
Aliases
BDBM50515377 (preferred) BDBM50515377 (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:BDBM50515377 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50515377 Open - 10.1021/acsmedchemlett.9b00219 PMID: 31312412
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(OC[C@@H]3CCC(=O)N3)ncc(C#CCOCCOCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)c2cc1C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058693/BDB058693.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058693/BDB058693.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058693/BDB058693.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058693/BDB058693.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058693/BDB058693.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50515377 IC50 >10000 nM Low DOI: 10.1021/acsmedchemlett.9b00219
PMID: 31312412 		1