< Back to small molecule database

BDBM50549243

E3L060336
Internal ID: BDB060336
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB060336/BDB060336.sdf
Basic Properties
Compound ID
E3L060336
Internal ID
BDB060336
Molecular formula
C21H24F3N5O2
Molecular weight
435.450000
Exact mass
435.188210
XLogP
3.4914
TPSA
83.2800
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 7200.00000000 nM
1 activity record(s) imported
InChIKey
QAOWCAZEVIIQTF-UHFFFAOYSA-N
SMILES
CN(C)CCn1cc2cc(NC(=O)c3cccc(C(F)(F)F)n3)c(C(C)(C)O)cc2n1
Aliases
BDBM50549243 (preferred) BDBM50549243 (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:BDBM50549243 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50549243 Open - 10.1016/j.bmcl.2020.127686 PMID: 33242574
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCn1cc2cc(NC(=O)c3cccc(C(F)(F)F)n3)c(C(C)(C)O)cc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060336/BDB060336.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060336/BDB060336.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060336/BDB060336.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060336/BDB060336.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060336/BDB060336.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50549243 IC50 7200 nM Low DOI: 10.1016/j.bmcl.2020.127686
PMID: 33242574 		1