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BDBM337219

E3L014669
Internal ID: BDB014669
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB014669/BDB014669.sdf
Basic Properties
Compound ID
E3L014669
Internal ID
BDB014669
Molecular formula
C29H42N4O5S
Molecular weight
558.745000
Exact mass
558.287591
XLogP
2.5601
TPSA
111.2100
HBA / HBD
7 / 3
Rotatable bonds
11
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
LICVNXSJAOZIEF-WUBHUQEYSA-N
SMILES
CC(C)N1CCCC(c2c(NS(C)(=O)=O)cccc2OCC(=O)NC[C@@H](O)CN2CCc3ccccc3C2)C1
Aliases
BDBM337219 (preferred) N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(methanesulfonamido)-2-(1-propan-2-ylpiperidin-3-yl)phenoxy]acetamide (source_name) BDBM337219 (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:BDBM337219 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM337219 Open - 10.7270/Q2J1058K
PubChem CID118547142 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N1CCCC(c2c(NS(C)(=O)=O)cccc2OCC(=O)NC[C@@H](O)CN2CCc3ccccc3C2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014669/BDB014669.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014669/BDB014669.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014669/BDB014669.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014669/BDB014669.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014669/BDB014669.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM337219 IC50 550 nM Moderate DOI: 10.7270/Q2J1058K 1