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BDBM337061

E3L014513
Internal ID: BDB014513
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB014513/BDB014513.sdf
Basic Properties
Compound ID
E3L014513
Internal ID
BDB014513
Molecular formula
C24H32N4O5S
Molecular weight
488.610000
Exact mass
488.209341
XLogP
0.1947
TPSA
111.2100
HBA / HBD
7 / 3
Rotatable bonds
9
Heavy atoms / rings
34 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
NDWKQEWKXBPEJD-UHFFFAOYSA-N
SMILES
O=C(COc1ccccc1S(=O)(=O)N1CCNCC1)NCC(O)CN1CCc2ccccc2C1
Aliases
BDBM337061 (preferred) N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperazin-1-ylsulfonylphenoxy)acetamide (source_name) BDBM337061 (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:BDBM337061 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM337061 Open - 10.7270/Q2J1058K
PubChem CID117835315 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(COc1ccccc1S(=O)(=O)N1CCNCC1)NCC(O)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014513/BDB014513.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014513/BDB014513.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014513/BDB014513.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014513/BDB014513.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014513/BDB014513.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM337061 IC50 <100 nM High DOI: 10.7270/Q2J1058K 1