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BDBM50529917

E3L059507
Internal ID: BDB059507
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB059507/BDB059507.sdf
Basic Properties
Compound ID
E3L059507
Internal ID
BDB059507
Molecular formula
C26H29N3O4S2
Molecular weight
511.669000
Exact mass
511.159948
XLogP
2.6441
TPSA
89.9500
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 91.00000000 nM
2 activity record(s) imported
InChIKey
FHACYTRKYWYOHP-UHFFFAOYSA-N
SMILES
O=C(NCC(O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(S(=O)(=O)c1ccccc1)C2
Aliases
BDBM50529917 (preferred) 5-(benzenesulfonyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide (source_name) BDBM50529917 (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:BDBM50529917 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50529917 Open - 10.1016/j.ejmech.2018.12.065 PMID: 30605830
PubChem CID155541330 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCC(O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(S(=O)(=O)c1ccccc1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059507/BDB059507.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059507/BDB059507.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059507/BDB059507.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059507/BDB059507.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059507/BDB059507.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50529917 IC50 91 nM High DOI: 10.1016/j.ejmech.2018.12.065
PMID: 30605830 		2 source records