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BDBM206107

E3L008385
Internal ID: BDB008385
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB008385/BDB008385.sdf
Basic Properties
Compound ID
E3L008385
Internal ID
BDB008385
Molecular formula
C17H17ClN6O2
Molecular weight
372.816000
Exact mass
372.110151
XLogP
2.7259
TPSA
95.6500
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 644.00000000 nM
1 activity record(s) imported
InChIKey
OWIYRPIJTDKPDU-UHFFFAOYSA-N
SMILES
O=C(Nc1cc(Cl)ccc1N1CCCCC1)c1cnn2nc(O)cnc12
Aliases
BDBM206107 (preferred) N-(5-chloro-2-piperidin-1-ylphenyl)-3-oxo-4H-pyrazolo[1,5-b][1,2,4]triazine-8-carboxamide (source_name) BDBM206107 (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:BDBM206107 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM206107 Open - 10.7270/Q2XG9PZ2
PubChem CID117634609 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cc(Cl)ccc1N1CCCCC1)c1cnn2nc(O)cnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008385/BDB008385.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008385/BDB008385.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008385/BDB008385.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008385/BDB008385.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008385/BDB008385.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM206107 IC50 644 nM Moderate DOI: 10.7270/Q2XG9PZ2 1