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BDBM337055

E3L014507
Internal ID: BDB014507
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB014507/BDB014507.sdf
Basic Properties
Compound ID
E3L014507
Internal ID
BDB014507
Molecular formula
C25H31N3O4
Molecular weight
437.540000
Exact mass
437.231456
XLogP
1.5054
TPSA
82.1100
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
ABHARIAOKQVJFQ-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(cccc2OCC(=O)NCC(O)CN2CCc3ccccc3C2)C1
Aliases
BDBM337055 (preferred) 2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide (source_name) BDBM337055 (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:BDBM337055 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM337055 Open - 10.7270/Q2J1058K
PubChem CID90328784 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(cccc2OCC(=O)NCC(O)CN2CCc3ccccc3C2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014507/BDB014507.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014507/BDB014507.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014507/BDB014507.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014507/BDB014507.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014507/BDB014507.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM337055 IC50 <100 nM High DOI: 10.7270/Q2J1058K 1