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BDBM206094

E3L008374
Internal ID: BDB008374
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB008374/BDB008374.sdf
Basic Properties
Compound ID
E3L008374
Internal ID
BDB008374
Molecular formula
C22H20N4O3S
Molecular weight
420.494000
Exact mass
420.125612
XLogP
4.1741
TPSA
97.2300
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 70.00000000 nM
1 activity record(s) imported
InChIKey
MURKOANUFGPGGP-GASCZTMLSA-N
SMILES
O=C(Nc1cc2cccnc2cc1O[C@H]1CC[C@@H](O)CC1)c1csc2cncnc12
Aliases
BDBM206094 (preferred) BDBM206094 (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:BDBM206094 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM206094 Open - 10.7270/Q2XG9PZ2
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cc2cccnc2cc1O[C@H]1CC[C@@H](O)CC1)c1csc2cncnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008374/BDB008374.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008374/BDB008374.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008374/BDB008374.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008374/BDB008374.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008374/BDB008374.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM206094 IC50 70 nM High DOI: 10.7270/Q2XG9PZ2 1