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BDBM50536675

E3L059778
Internal ID: BDB059778
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB059778/BDB059778.sdf
Basic Properties
Compound ID
E3L059778
Internal ID
BDB059778
Molecular formula
C26H26F3N5O2S
Molecular weight
529.588000
Exact mass
529.175931
XLogP
5.2816
TPSA
71.7600
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
37 / 5
Activity summary
IC50 < 10.00000000 nM
1 activity record(s) imported
InChIKey
QNABDSWBQJKBHK-UHFFFAOYSA-N
SMILES
O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
Aliases
BDBM50536675 (preferred) 4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide (source_name) BDBM50536675 (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:BDBM50536675 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50536675 Open - 10.1016/j.bmcl.2016.02.003 PMID: 27491711
PubChem CID24759534 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059778/BDB059778.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059778/BDB059778.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059778/BDB059778.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059778/BDB059778.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059778/BDB059778.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50536675 IC50 <10 nM Very high DOI: 10.1016/j.bmcl.2016.02.003
PMID: 27491711 		1