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BDBM206180

E3L008402
Internal ID: BDB008402
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB008402/BDB008402.sdf
Basic Properties
Compound ID
E3L008402
Internal ID
BDB008402
Molecular formula
C19H18ClN3O2S
Molecular weight
387.892000
Exact mass
387.080825
XLogP
4.3328
TPSA
63.2500
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 930.00000000 nM
1 activity record(s) imported
InChIKey
PPIGWXNYCGUCMZ-UHFFFAOYSA-N
SMILES
O=C(Nc1cc(Cl)ccc1OC1CCNCC1)c1csc2cccnc12
Aliases
BDBM206180 (preferred) N-(5-chloro-2-piperidin-4-yloxyphenyl)thieno[3,2-b]pyridine-3-carboxamide (source_name) BDBM206180 (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:BDBM206180 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM206180 Open - 10.7270/Q2XG9PZ2
PubChem CID86296954 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cc(Cl)ccc1OC1CCNCC1)c1csc2cccnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008402/BDB008402.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008402/BDB008402.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008402/BDB008402.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008402/BDB008402.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008402/BDB008402.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM206180 IC50 930 nM Moderate DOI: 10.7270/Q2XG9PZ2 1