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BDBM50238543

E3L049398
Internal ID: BDB049398
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB049398/BDB049398.sdf
Basic Properties
Compound ID
E3L049398
Internal ID
BDB049398
Molecular formula
C20H21N3O4S
Molecular weight
399.472000
Exact mass
399.125277
XLogP
3.8691
TPSA
93.3100
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 530.00000000 nM
1 activity record(s) imported
InChIKey
HZVOIFKSZKHVFP-UHFFFAOYSA-N
SMILES
CCCOc1ccc2[nH]c(SCC(=O)Nc3ccccc3C(=O)OC)nc2c1
Aliases
BDBM50238543 (preferred) methyl 2-[[2-[(6-propoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate (source_name) BDBM50238543 (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:BDBM50238543 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50238543 Open - 10.1021/acs.jmedchem.7b00587 PMID: 28650658
PubChem CID137654101 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCOc1ccc2[nH]c(SCC(=O)Nc3ccccc3C(=O)OC)nc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049398/BDB049398.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049398/BDB049398.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049398/BDB049398.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049398/BDB049398.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049398/BDB049398.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50238543 IC50 530 nM Moderate DOI: 10.1021/acs.jmedchem.7b00587
PMID: 28650658 		1