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BDBM50515376

E3L058692
Internal ID: BDB058692
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB058692/BDB058692.sdf
Basic Properties
Compound ID
E3L058692
Internal ID
BDB058692
Molecular formula
C41H45N5O9
Molecular weight
751.837000
Exact mass
751.321728
XLogP
4.3423
TPSA
196.3200
HBA / HBD
10 / 3
Rotatable bonds
17
Heavy atoms / rings
55 / 6
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
POTNHTDKTOIKCT-PAMMARIWSA-N
SMILES
COc1cc2c(OC[C@@H]3CCC(=O)N3)ncc(C#CCCCCCCCCCCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c2cc1C(N)=O
Aliases
BDBM50515376 (preferred) 4-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodec-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide (source_name) BDBM50515376 (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:BDBM50515376 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50515376 Open - 10.1021/acsmedchemlett.9b00219 PMID: 31312412
PubChem CID155517957 Open -
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#CCCCCCCCCCCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c2cc1C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058692/BDB058692.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058692/BDB058692.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058692/BDB058692.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058692/BDB058692.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058692/BDB058692.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50515376 IC50 >10000 nM Low DOI: 10.1021/acsmedchemlett.9b00219
PMID: 31312412 		1