< Back to small molecule database

BDBM50529892

E3L059482
Internal ID: BDB059482
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB059482/BDB059482.sdf
Basic Properties
Compound ID
E3L059482
Internal ID
BDB059482
Molecular formula
C28H33N3O2S
Molecular weight
475.658000
Exact mass
475.229348
XLogP
4.0164
TPSA
55.8100
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 60.00000000 nM
2 activity record(s) imported
InChIKey
SSFAJXRFMUPXKH-UHFFFAOYSA-N
SMILES
CC(c1ccccc1)N1CCc2sc(C(=O)NCC(O)CN3CCc4ccccc4C3)cc2C1
Aliases
BDBM50529892 (preferred) N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-phenylethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide (source_name) BDBM50529892 (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:BDBM50529892 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50529892 Open - 10.1016/j.ejmech.2018.12.065 PMID: 30605830
PubChem CID151898253 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(c1ccccc1)N1CCc2sc(C(=O)NCC(O)CN3CCc4ccccc4C3)cc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059482/BDB059482.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059482/BDB059482.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059482/BDB059482.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059482/BDB059482.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059482/BDB059482.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50529892 IC50 60 nM High DOI: 10.1016/j.ejmech.2018.12.065
PMID: 30605830 		2 source records