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BDBM206168

E3L008401
Internal ID: BDB008401
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB008401/BDB008401.sdf
Basic Properties
Compound ID
E3L008401
Internal ID
BDB008401
Molecular formula
C19H18ClN3O3S
Molecular weight
403.891000
Exact mass
403.075740
XLogP
4.2793
TPSA
84.3400
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 600.00000000 nM
1 activity record(s) imported
InChIKey
MUYFQIQEBJQOGI-JOCQHMNTSA-N
SMILES
O=C(Nc1cc(Cl)ccc1O[C@H]1CC[C@H](O)CC1)c1csc2cncnc12
Aliases
BDBM206168 (preferred) BDBM206168 (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:BDBM206168 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM206168 Open - 10.7270/Q2XG9PZ2
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cc(Cl)ccc1O[C@H]1CC[C@H](O)CC1)c1csc2cncnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008401/BDB008401.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008401/BDB008401.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008401/BDB008401.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008401/BDB008401.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008401/BDB008401.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM206168 IC50 600 nM Moderate DOI: 10.7270/Q2XG9PZ2 1