< Back to small molecule database

BDBM50560886

E3L060588
Internal ID: BDB060588
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB060588/BDB060588.sdf
Basic Properties
Compound ID
E3L060588
Internal ID
BDB060588
Molecular formula
C21H32N6O
Molecular weight
384.528000
Exact mass
384.263760
XLogP
2.7399
TPSA
65.7700
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 1300.00000000 nM
1 activity record(s) imported
InChIKey
FQBRQRVXPUQKLG-HDICACEKSA-N
SMILES
CC(=O)N1CCN([C@H]2CC[C@@H](Nc3ncnn4ccc(C(C)C)c34)CC2)CC1
Aliases
BDBM50560886 (preferred) BDBM50560886 (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:BDBM50560886 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50560886 Open - 10.1021/acs.jmedchem.0c01125 PMID: 32803978
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCN([C@H]2CC[C@@H](Nc3ncnn4ccc(C(C)C)c34)CC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060588/BDB060588.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060588/BDB060588.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060588/BDB060588.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060588/BDB060588.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060588/BDB060588.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50560886 IC50 1300 nM Low DOI: 10.1021/acs.jmedchem.0c01125
PMID: 32803978 		1