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BDBM206111

E3L008387
Internal ID: BDB008387
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB008387/BDB008387.sdf
Basic Properties
Compound ID
E3L008387
Internal ID
BDB008387
Molecular formula
C20H19N5O3S
Molecular weight
409.471000
Exact mass
409.120860
XLogP
2.9289
TPSA
100.4700
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 300.00000000 nM
1 activity record(s) imported
InChIKey
BPTXXXCWMKGAFJ-UHFFFAOYSA-N
SMILES
COc1cc2ncccc2cc1NC(=O)c1csc2cnc(N(C)CCO)nc12
Aliases
BDBM206111 (preferred) 2-[2-hydroxyethyl(methyl)amino]-N-(7-methoxyquinolin-6-yl)thieno[3,2-d]pyrimidine-7-carboxamide (source_name) BDBM206111 (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:BDBM206111 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM206111 Open - 10.7270/Q2XG9PZ2
PubChem CID58056119 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2ncccc2cc1NC(=O)c1csc2cnc(N(C)CCO)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008387/BDB008387.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008387/BDB008387.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008387/BDB008387.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008387/BDB008387.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008387/BDB008387.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM206111 IC50 300 nM Moderate DOI: 10.7270/Q2XG9PZ2 1