< Back to small molecule database

Irak4-IN-20

E3L017421
Internal ID: BDB017421
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB017421/BDB017421.sdf
Basic Properties
Compound ID
E3L017421
Internal ID
BDB017421
Molecular formula
C22H25F3N4O3
Molecular weight
450.461000
Exact mass
450.187875
XLogP
4.0908
TPSA
100.2700
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 3600.00000000 nM
1 activity record(s) imported
InChIKey
NWFPCWIBSBZRGV-UHFFFAOYSA-N
SMILES
CC(C)(O)CCn1cc2cc(NC(=O)c3cccc(C(F)(F)F)n3)c(C(C)(C)O)cc2n1
Aliases
BDBM395296 (preferred) Irak4-IN-20 (source_name) BDBM395296 (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:BDBM395296 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM395296 Open - 10.1016/j.bmcl.2020.127686 PMID: 33242574
PubChem CID121364971 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(O)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/BDB017421/BDB017421.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017421/BDB017421.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017421/BDB017421.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017421/BDB017421.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017421/BDB017421.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM395296 IC50 3600 nM Low DOI: 10.1016/j.bmcl.2020.127686
PMID: 33242574 		1