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BDBM337038

E3L014490
Internal ID: BDB014490
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB014490/BDB014490.sdf
Basic Properties
Compound ID
E3L014490
Internal ID
BDB014490
Molecular formula
C25H34N4O3
Molecular weight
438.572000
Exact mass
438.263091
XLogP
1.3526
TPSA
68.2800
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
KQKAYGOTBHVAHJ-QFIPXVFZSA-N
SMILES
CN1CCN(c2ccccc2OCC(=O)NC[C@H](O)CN2CCc3ccccc3C2)CC1
Aliases
BDBM337038 (preferred) N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(4-methylpiperazin-1-yl)phenoxy]acetamide (source_name) BDBM337038 (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:BDBM337038 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM337038 Open - 10.7270/Q2J1058K
PubChem CID90328778 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccccc2OCC(=O)NC[C@H](O)CN2CCc3ccccc3C2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014490/BDB014490.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014490/BDB014490.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014490/BDB014490.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014490/BDB014490.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014490/BDB014490.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM337038 IC50 <100 nM High DOI: 10.7270/Q2J1058K 1