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BDBM337228

E3L014677
Internal ID: BDB014677
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB014677/BDB014677.sdf
Basic Properties
Compound ID
E3L014677
Internal ID
BDB014677
Molecular formula
C27H39N5O5S
Molecular weight
545.706000
Exact mass
545.267190
XLogP
0.6029
TPSA
105.6600
HBA / HBD
8 / 2
Rotatable bonds
10
Heavy atoms / rings
38 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
QWIHUMWXYCIWJD-HSZRJFAPSA-N
SMILES
CN1CCN(c2cccc(OCC(=O)NC[C@@H](O)CN3CCc4ccccc4C3)c2S(=O)(=O)N(C)C)CC1
Aliases
BDBM337228 (preferred) N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)-3-(4-methylpiperazin-1-yl)phenoxy]acetamide (source_name) BDBM337228 (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:BDBM337228 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM337228 Open - 10.7270/Q2J1058K
PubChem CID118547149 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2cccc(OCC(=O)NC[C@@H](O)CN3CCc4ccccc4C3)c2S(=O)(=O)N(C)C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014677/BDB014677.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014677/BDB014677.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014677/BDB014677.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014677/BDB014677.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014677/BDB014677.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM337228 IC50 <100 nM High DOI: 10.7270/Q2J1058K 1