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BDBM336994

E3L014446
Internal ID: BDB014446
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB014446/BDB014446.sdf
Basic Properties
Compound ID
E3L014446
Internal ID
BDB014446
Molecular formula
C26H34N2O3
Molecular weight
422.569000
Exact mass
422.256943
XLogP
3.6485
TPSA
61.8000
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
31 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
QLWOOPGULQKKFQ-UHFFFAOYSA-N
SMILES
O=C(COc1ccccc1C1CCCCC1)NCC(O)CN1CCc2ccccc2C1
Aliases
BDBM336994 (preferred) 2-(2-cyclohexylphenoxy)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide (source_name) BDBM336994 (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:BDBM336994 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM336994 Open - 10.7270/Q2J1058K
PubChem CID90328748 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(COc1ccccc1C1CCCCC1)NCC(O)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014446/BDB014446.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014446/BDB014446.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014446/BDB014446.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014446/BDB014446.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014446/BDB014446.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM336994 IC50 <100 nM High DOI: 10.7270/Q2J1058K 1