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BDBM337099

E3L014551
Internal ID: BDB014551
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB014551/BDB014551.sdf
Basic Properties
Compound ID
E3L014551
Internal ID
BDB014551
Molecular formula
C19H24N4O3
Molecular weight
356.426000
Exact mass
356.184841
XLogP
0.5780
TPSA
100.7100
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
PCIUJRRRPLGHOX-UHFFFAOYSA-N
SMILES
Nc1ncccc1OCC(=O)NCC(O)CN1CCc2ccccc2C1
Aliases
BDBM337099 (preferred) 2-[(2-amino-3-pyridinyl)oxy]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide (source_name) BDBM337099 (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:BDBM337099 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM337099 Open - 10.7270/Q2J1058K
PubChem CID90328827 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncccc1OCC(=O)NCC(O)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014551/BDB014551.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014551/BDB014551.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014551/BDB014551.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014551/BDB014551.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014551/BDB014551.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM337099 IC50 5500 nM Low DOI: 10.7270/Q2J1058K 1