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BDBM206138

E3L008396
Internal ID: BDB008396
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB008396/BDB008396.sdf
Basic Properties
Compound ID
E3L008396
Internal ID
BDB008396
Molecular formula
C19H17N5O2S
Molecular weight
379.445000
Exact mass
379.110296
XLogP
3.2194
TPSA
103.0200
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 529.00000000 nM
1 activity record(s) imported
InChIKey
TUAJTUKIIJXVON-UHFFFAOYSA-N
SMILES
NCCCOc1cc2ncccc2cc1NC(=O)c1csc2cncnc12
Aliases
BDBM206138 (preferred) N-[7-(3-aminopropoxy)quinolin-6-yl]thieno[3,2-d]pyrimidine-7-carboxamide (source_name) BDBM206138 (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:BDBM206138 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM206138 Open - 10.7270/Q2XG9PZ2
PubChem CID58056168 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCCCOc1cc2ncccc2cc1NC(=O)c1csc2cncnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008396/BDB008396.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008396/BDB008396.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008396/BDB008396.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008396/BDB008396.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008396/BDB008396.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM206138 IC50 529 nM Moderate DOI: 10.7270/Q2XG9PZ2 1