< Back to small molecule database

BDBM50040727

E3L044775
Internal ID: BDB044775
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB044775/BDB044775.sdf
Basic Properties
Compound ID
E3L044775
Internal ID
BDB044775
Molecular formula
C20H20N6O2S
Molecular weight
408.487000
Exact mass
408.136845
XLogP
2.8953
TPSA
106.2600
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 982.00000000 nM
2 activity record(s) imported
InChIKey
BUJSZRICYLPWCM-UHFFFAOYSA-N
SMILES
COc1cc2ncccc2cc1NC(=O)c1csc2cnc(N(C)CCN)nc12
Aliases
BDBM50040727 (preferred) 2-[(2-aminoethyl)(methyl)amino]-N-(7-methoxyquinolin-6-yl)thieno[3,2-d]pyrimidine-7-carboxamide (source_name) BDBM50040727 (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:BDBM50040727 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50040727 Open - 10.7270/Q2XG9PZ2; 10.1021/jm5016044 PMID: 25479567
PubChem CID58056092 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2ncccc2cc1NC(=O)c1csc2cnc(N(C)CCN)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044775/BDB044775.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044775/BDB044775.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044775/BDB044775.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044775/BDB044775.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044775/BDB044775.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50040727 IC50 983 nM Moderate DOI: 10.1021/jm5016044
PMID: 25479567 		1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50040727 IC50 982 nM Moderate DOI: 10.7270/Q2XG9PZ2 1