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BDBM337107

E3L014559
Internal ID: BDB014559
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB014559/BDB014559.sdf
Basic Properties
Compound ID
E3L014559
Internal ID
BDB014559
Molecular formula
C24H28N4O3
Molecular weight
420.513000
Exact mass
420.216141
XLogP
2.0013
TPSA
79.6200
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
31 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
QVBNXDDAAHFSRB-UHFFFAOYSA-N
SMILES
Cn1cnc(-c2ccccc2OCC(=O)NCC(O)CN2CCc3ccccc3C2)c1
Aliases
BDBM337107 (preferred) N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylimidazol-4-yl)phenoxy]acetamide (source_name) BDBM337107 (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:BDBM337107 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM337107 Open - 10.7270/Q2J1058K
PubChem CID90328832 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnc(-c2ccccc2OCC(=O)NCC(O)CN2CCc3ccccc3C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014559/BDB014559.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014559/BDB014559.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014559/BDB014559.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014559/BDB014559.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014559/BDB014559.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM337107 IC50 <100 nM High DOI: 10.7270/Q2J1058K 1