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BDBM337123

E3L014575
Internal ID: BDB014575
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB014575/BDB014575.sdf
Basic Properties
Compound ID
E3L014575
Internal ID
BDB014575
Molecular formula
C22H30N4O5S
Molecular weight
462.572000
Exact mass
462.193691
XLogP
0.3142
TPSA
125.2000
HBA / HBD
7 / 3
Rotatable bonds
9
Heavy atoms / rings
32 / 3
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
TYBGVADSKUKMNP-UHFFFAOYSA-N
SMILES
CN(C)c1cccc(OCC(=O)NCC(O)CN2CCc3ccccc3C2)c1S(N)(=O)=O
Aliases
BDBM337123 (preferred) N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(dimethylamino)-2-sulfamoylphenoxy]acetamide (source_name) BDBM337123 (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:BDBM337123 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM337123 Open - 10.7270/Q2J1058K
PubChem CID90328845 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1cccc(OCC(=O)NCC(O)CN2CCc3ccccc3C2)c1S(N)(=O)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014575/BDB014575.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014575/BDB014575.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014575/BDB014575.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014575/BDB014575.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014575/BDB014575.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM337123 IC50 <100 nM High DOI: 10.7270/Q2J1058K 1