< Back to small molecule database

BDBM336961

E3L014413
Internal ID: BDB014413
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB014413/BDB014413.sdf
Basic Properties
Compound ID
E3L014413
Internal ID
BDB014413
Molecular formula
C20H23FN2O3
Molecular weight
358.413000
Exact mass
358.169271
XLogP
1.7399
TPSA
61.8000
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
DYLGANMZPUAKDT-UHFFFAOYSA-N
SMILES
O=C(COc1cccc(F)c1)NCC(O)CN1CCc2ccccc2C1
Aliases
BDBM336961 (preferred) N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-2-(3-fluorophenoxy)acetamide (source_name) BDBM336961 (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:BDBM336961 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM336961 Open - 10.7270/Q2J1058K
PubChem CID76902024 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(COc1cccc(F)c1)NCC(O)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014413/BDB014413.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014413/BDB014413.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014413/BDB014413.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014413/BDB014413.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014413/BDB014413.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM336961 IC50 550 nM Moderate DOI: 10.7270/Q2J1058K 1