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BDBM206122

E3L008390
Internal ID: BDB008390
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB008390/BDB008390.sdf
Basic Properties
Compound ID
E3L008390
Internal ID
BDB008390
Molecular formula
C21H20N4O3S
Molecular weight
408.483000
Exact mass
408.125612
XLogP
4.0316
TPSA
97.2300
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 364.00000000 nM
1 activity record(s) imported
InChIKey
LBBNQAJEJZYWPT-UHFFFAOYSA-N
SMILES
CC(C)(CCO)Oc1cc2ncccc2cc1NC(=O)c1csc2cncnc12
Aliases
BDBM206122 (preferred) N-[7-(4-hydroxy-2-methylbutan-2-yl)oxyquinolin-6-yl]thieno[3,2-d]pyrimidine-7-carboxamide (source_name) BDBM206122 (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:BDBM206122 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM206122 Open - 10.7270/Q2XG9PZ2
PubChem CID58056304 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(CCO)Oc1cc2ncccc2cc1NC(=O)c1csc2cncnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008390/BDB008390.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008390/BDB008390.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008390/BDB008390.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008390/BDB008390.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008390/BDB008390.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM206122 IC50 364 nM Moderate DOI: 10.7270/Q2XG9PZ2 1