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BDBM337056

E3L014508
Internal ID: BDB014508
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB014508/BDB014508.sdf
Basic Properties
Compound ID
E3L014508
Internal ID
BDB014508
Molecular formula
C24H31N3O5S
Molecular weight
473.595000
Exact mass
473.198442
XLogP
0.9185
TPSA
99.1800
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
YIKBEOLHWSWCGM-UHFFFAOYSA-N
SMILES
CS(=O)(=O)N1CCc2c(cccc2OCC(=O)NCC(O)CN2CCc3ccccc3C2)C1
Aliases
BDBM337056 (preferred) N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-2-((2-(methylsulfonyl)-1,2,3,4-tetrahydroisoquinolin-5-yl)oxy)acetamide (source_name) BDBM337056 (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:BDBM337056 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM337056 Open - 10.7270/Q2J1058K
PubChem CID90241692 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)N1CCc2c(cccc2OCC(=O)NCC(O)CN2CCc3ccccc3C2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014508/BDB014508.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014508/BDB014508.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014508/BDB014508.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014508/BDB014508.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014508/BDB014508.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM337056 IC50 <100 nM High DOI: 10.7270/Q2J1058K 1