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BDBM206108

E3L008386
Internal ID: BDB008386
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB008386/BDB008386.sdf
Basic Properties
Compound ID
E3L008386
Internal ID
BDB008386
Molecular formula
C21H20N4O3S
Molecular weight
408.483000
Exact mass
408.125612
XLogP
4.0300
TPSA
97.2300
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 760.00000000 nM
1 activity record(s) imported
InChIKey
HRNAVIYNHGZRMP-UHFFFAOYSA-N
SMILES
CC(O)CC(C)Oc1cc2ncccc2cc1NC(=O)c1csc2cncnc12
Aliases
BDBM206108 (preferred) N-[7-(4-hydroxypentan-2-yloxy)quinolin-6-yl]thieno[3,2-d]pyrimidine-7-carboxamide (source_name) BDBM206108 (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:BDBM206108 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM206108 Open - 10.7270/Q2XG9PZ2
PubChem CID58056353 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(O)CC(C)Oc1cc2ncccc2cc1NC(=O)c1csc2cncnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008386/BDB008386.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008386/BDB008386.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008386/BDB008386.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008386/BDB008386.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008386/BDB008386.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM206108 IC50 760 nM Moderate DOI: 10.7270/Q2XG9PZ2 1