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N-(2,5-dihydro-1,3-thiazol-5-yl)-2,4-dimethoxybenzamide

E3L049391
Internal ID: BDB049391
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB049391/BDB049391.sdf
Basic Properties
Compound ID
E3L049391
Internal ID
BDB049391
Molecular formula
C12H14N2O3S
Molecular weight
266.322000
Exact mass
266.072513
XLogP
1.5348
TPSA
59.9200
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
18 / 2
Activity summary
IC50 unknown 27000.00000000 nM
1 activity record(s) imported
InChIKey
QOLQSBBPFXPPEY-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)NC2C=NCS2)c(OC)c1
Aliases
BDBM50238536 (preferred) N-(2,5-dihydro-1,3-thiazol-5-yl)-2,4-dimethoxybenzamide (source_name) BDBM50238536 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q9BQA1 WDR77;MEP50;WD45;HKMT1069;Nbla10071
Methylosome protein WDR77		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50238536 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50238536 Open - 10.1021/acs.jmedchem.7b00587 PMID: 28650658
PubChem CID137646017 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)NC2C=NCS2)c(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049391/BDB049391.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049391/BDB049391.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049391/BDB049391.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049391/BDB049391.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049391/BDB049391.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50238536 IC50 27000 nM Low DOI: 10.1021/acs.jmedchem.7b00587
PMID: 28650658 		1