< Back to small molecule database

BDBM337068

E3L014520
Internal ID: BDB014520
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB014520/BDB014520.sdf
Basic Properties
Compound ID
E3L014520
Internal ID
BDB014520
Molecular formula
C22H28N2O5S
Molecular weight
432.542000
Exact mass
432.171893
XLogP
1.3928
TPSA
95.9400
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
GZMFSSDKXMYHOU-UHFFFAOYSA-N
SMILES
CC(Oc1ccccc1S(C)(=O)=O)C(=O)NCC(O)CN1CCc2ccccc2C1
Aliases
BDBM337068 (preferred) N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methylsulfonylphenoxy)propanamide (source_name) BDBM337068 (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:BDBM337068 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM337068 Open - 10.7270/Q2J1058K
PubChem CID90328802 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(Oc1ccccc1S(C)(=O)=O)C(=O)NCC(O)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014520/BDB014520.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014520/BDB014520.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014520/BDB014520.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014520/BDB014520.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014520/BDB014520.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM337068 IC50 550 nM Moderate DOI: 10.7270/Q2J1058K 1