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BDBM50536678

E3L059779
Internal ID: BDB059779
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB059779/BDB059779.sdf
Basic Properties
Compound ID
E3L059779
Internal ID
BDB059779
Molecular formula
C17H13F3N6OS
Molecular weight
406.393000
Exact mass
406.082365
XLogP
3.1504
TPSA
77.1100
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 19.00000000 nM
1 activity record(s) imported
InChIKey
UEFCSGDOOJJXTN-UHFFFAOYSA-N
SMILES
Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC(F)(F)F)c4)cnn3c2)cn1
Aliases
BDBM50536678 (preferred) 4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide (source_name) BDBM50536678 (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:BDBM50536678 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50536678 Open - 10.1016/j.bmcl.2016.02.003 PMID: 27491711
PubChem CID59603829 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC(F)(F)F)c4)cnn3c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059779/BDB059779.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059779/BDB059779.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059779/BDB059779.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059779/BDB059779.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059779/BDB059779.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50536678 IC50 19 nM High DOI: 10.1016/j.bmcl.2016.02.003
PMID: 27491711 		1