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BDBM50515373

E3L058689
Internal ID: BDB058689
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB058689/BDB058689.sdf
Basic Properties
Compound ID
E3L058689
Internal ID
BDB058689
Molecular formula
C56H76N8O8
Molecular weight
989.272000
Exact mass
988.578611
XLogP
6.2047
TPSA
223.1800
HBA / HBD
10 / 6
Rotatable bonds
23
Heavy atoms / rings
72 / 7
Activity summary
IC50 unknown 6943.00000000 nM
1 activity record(s) imported
InChIKey
CVFKSFVSLDSCBQ-ROZMQCGGSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CCCCCCCCCCC#Cc2cnc(OC[C@@H]3CCC(=O)N3)c3cc(OC)c(C(N)=O)cc23)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1
Aliases
BDBM50515373 (preferred) BDBM50515373 (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:BDBM50515373 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50515373 Open - 10.1021/acsmedchemlett.9b00219 PMID: 31312412
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CCCCCCCCCCC#Cc2cnc(OC[C@@H]3CCC(=O)N3)c3cc(OC)c(C(N)=O)cc23)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058689/BDB058689.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058689/BDB058689.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058689/BDB058689.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058689/BDB058689.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058689/BDB058689.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50515373 IC50 6943 nM Low DOI: 10.1021/acsmedchemlett.9b00219
PMID: 31312412 		1