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BDBM50549241

E3L060334
Internal ID: BDB060334
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB060334/BDB060334.sdf
Basic Properties
Compound ID
E3L060334
Internal ID
BDB060334
Molecular formula
C21H22F3N5O2
Molecular weight
433.434000
Exact mass
433.172560
XLogP
3.9777
TPSA
72.2800
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 10400.00000000 nM
1 activity record(s) imported
InChIKey
JSCLLHPBPYFJPK-UHFFFAOYSA-N
SMILES
COc1cc(NC(=O)c2cccc(C(F)(F)F)n2)cc2cn(C3CCN(C)CC3)nc12
Aliases
BDBM50549241 (preferred) N-[7-methoxy-2-(1-methylpiperidin-4-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (source_name) BDBM50549241 (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:BDBM50549241 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50549241 Open - 10.1016/j.bmcl.2020.127686 PMID: 33242574
PubChem CID148115312 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(C3CCN(C)CC3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060334/BDB060334.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060334/BDB060334.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060334/BDB060334.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060334/BDB060334.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060334/BDB060334.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50549241 IC50 10400 nM Low DOI: 10.1016/j.bmcl.2020.127686
PMID: 33242574 		1