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BDBM50549242

E3L060335
Internal ID: BDB060335
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB060335/BDB060335.sdf
Basic Properties
Compound ID
E3L060335
Internal ID
BDB060335
Molecular formula
C20H21F3N4O3
Molecular weight
422.407000
Exact mass
422.156575
XLogP
3.8720
TPSA
89.2700
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 14400.00000000 nM
1 activity record(s) imported
InChIKey
XMCVOKUYKZIZJM-UHFFFAOYSA-N
SMILES
COc1cc(NC(=O)c2cccc(C(F)(F)F)n2)cc2cn(CCC(C)(C)O)nc12
Aliases
BDBM50549242 (preferred) N-[2-(3-hydroxy-3-methylbutyl)-7-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (source_name) BDBM50549242 (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:BDBM50549242 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50549242 Open - 10.1016/j.bmcl.2020.127686 PMID: 33242574
PubChem CID149240638 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(NC(=O)c2cccc(C(F)(F)F)n2)cc2cn(CCC(C)(C)O)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060335/BDB060335.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060335/BDB060335.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060335/BDB060335.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060335/BDB060335.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060335/BDB060335.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50549242 IC50 14400 nM Low DOI: 10.1016/j.bmcl.2020.127686
PMID: 33242574 		1