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Pmid17935989C25

E3L048910
Internal ID: BDB048910
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB048910/BDB048910.sdf
Basic Properties
Compound ID
E3L048910
Internal ID
BDB048910
Molecular formula
C20H18ClN7O3S
Molecular weight
471.930000
Exact mass
471.088036
XLogP
4.2657
TPSA
134.0800
HBA / HBD
9 / 3
Rotatable bonds
3
Heavy atoms / rings
32 / 4
Activity summary
Ki unknown 3011.00000000 nM
1 activity record(s) imported
InChIKey
AZTMYWWWILJAKW-UHFFFAOYSA-N
SMILES
N#Cc1ncc2nc1OCCCCOc1cc(NCc3cncs3)c(Cl)cc1NC(=O)N2
Aliases
BDBM50224883 (preferred) Pmid17935989C25 (source_name) BDBM50224883 (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:BDBM50224883 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50224883 Open - 10.1016/j.bmcl.2007.09.063 PMID: 17935989
PubChem CID44444843 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ncc2nc1OCCCCOc1cc(NCc3cncs3)c(Cl)cc1NC(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048910/BDB048910.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048910/BDB048910.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048910/BDB048910.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048910/BDB048910.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048910/BDB048910.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50224883 Ki 3011 nM Low DOI: 10.1016/j.bmcl.2007.09.063
PMID: 17935989 		1