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BDBM337096

E3L014548
Internal ID: BDB014548
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB014548/BDB014548.sdf
Basic Properties
Compound ID
E3L014548
Internal ID
BDB014548
Molecular formula
C22H29N3O5S
Molecular weight
447.557000
Exact mass
447.182792
XLogP
0.9966
TPSA
99.1800
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
GFKDIZRIYPKLBK-UHFFFAOYSA-N
SMILES
CN(c1cccc(OCC(=O)NCC(O)CN2CCc3ccccc3C2)c1)S(C)(=O)=O
Aliases
BDBM337096 (preferred) N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-[methyl(methylsulfonyl)amino]phenoxy]acetamide (source_name) BDBM337096 (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:BDBM337096 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM337096 Open - 10.7270/Q2J1058K
PubChem CID90328824 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(c1cccc(OCC(=O)NCC(O)CN2CCc3ccccc3C2)c1)S(C)(=O)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014548/BDB014548.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014548/BDB014548.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014548/BDB014548.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014548/BDB014548.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014548/BDB014548.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM337096 IC50 550 nM Moderate DOI: 10.7270/Q2J1058K 1