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BDBM336976

E3L014428
Internal ID: BDB014428
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB014428/BDB014428.sdf
Basic Properties
Compound ID
E3L014428
Internal ID
BDB014428
Molecular formula
C21H26N2O4
Molecular weight
370.449000
Exact mass
370.189257
XLogP
1.6094
TPSA
71.0300
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
27 / 3
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
NULKXNMSJKHHEP-UHFFFAOYSA-N
SMILES
COc1ccccc1OCC(=O)NCC(O)CN1CCc2ccccc2C1
Aliases
BDBM336976 (preferred) N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methoxyphenoxy)acetamide (source_name) BDBM336976 (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:BDBM336976 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM336976 Open - 10.7270/Q2J1058K
PubChem CID90328740 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1OCC(=O)NCC(O)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014428/BDB014428.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014428/BDB014428.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014428/BDB014428.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014428/BDB014428.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014428/BDB014428.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM336976 IC50 <100 nM High DOI: 10.7270/Q2J1058K 1