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BDBM336968

E3L014420
Internal ID: BDB014420
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB014420/BDB014420.sdf
Basic Properties
Compound ID
E3L014420
Internal ID
BDB014420
Molecular formula
C21H26N2O5S
Molecular weight
418.515000
Exact mass
418.156243
XLogP
1.0043
TPSA
95.9400
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
HYGLGBGOLLZVCC-UHFFFAOYSA-N
SMILES
CS(=O)(=O)c1ccc(OCC(=O)NCC(O)CN2CCc3ccccc3C2)cc1
Aliases
BDBM336968 (preferred) N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(4-methylsulfonylphenoxy)acetamide (source_name) BDBM336968 (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:BDBM336968 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM336968 Open - 10.7270/Q2J1058K
PubChem CID90328738 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)c1ccc(OCC(=O)NCC(O)CN2CCc3ccccc3C2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014420/BDB014420.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014420/BDB014420.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014420/BDB014420.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014420/BDB014420.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014420/BDB014420.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM336968 IC50 5500 nM Low DOI: 10.7270/Q2J1058K 1