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BDBM337126

E3L014578
Internal ID: BDB014578
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB014578/BDB014578.sdf
Basic Properties
Compound ID
E3L014578
Internal ID
BDB014578
Molecular formula
C24H32N4O4
Molecular weight
440.544000
Exact mass
440.242356
XLogP
0.8280
TPSA
87.1600
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
VKGXSOIDDHZRAS-UHFFFAOYSA-N
SMILES
O=C(COc1cncc(CN2CCOCC2)c1)NCC(O)CN1CCc2ccccc2C1
Aliases
BDBM337126 (preferred) N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[5-(morpholin-4-ylmethyl)-3-pyridinyl]oxy]acetamide (source_name) BDBM337126 (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:BDBM337126 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM337126 Open - 10.7270/Q2J1058K
PubChem CID117835403 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(COc1cncc(CN2CCOCC2)c1)NCC(O)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014578/BDB014578.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014578/BDB014578.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014578/BDB014578.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014578/BDB014578.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014578/BDB014578.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM337126 IC50 550 nM Moderate DOI: 10.7270/Q2J1058K 1