< Back to small molecule database

BDBM343767

E3L015029
Internal ID: BDB015029
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB015029/BDB015029.sdf
Basic Properties
Compound ID
E3L015029
Internal ID
BDB015029
Molecular formula
C26H30N2O4S
Molecular weight
466.603000
Exact mass
466.192628
XLogP
3.4019
TPSA
70.0800
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
IC50 > 40000.00000000 nM
1 activity record(s) imported
InChIKey
JVOPEOUAZODUBO-UHFFFAOYSA-N
SMILES
CN(C)S(=O)(=O)c1cccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)c1
Aliases
BDBM343767 (preferred) 3-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N,N-dimethylbenzenesulfonamide (source_name) BDBM343767 (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:BDBM343767 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343767 Open - 10.7270/Q26975QQ
PubChem CID90335142 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)S(=O)(=O)c1cccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015029/BDB015029.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015029/BDB015029.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015029/BDB015029.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015029/BDB015029.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015029/BDB015029.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343767 IC50 >40000 nM Low DOI: 10.7270/Q26975QQ 1