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US11365205, Example 67

E3L026482
Internal ID: BDB026482
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB026482/BDB026482.sdf
Basic Properties
Compound ID
E3L026482
Internal ID
BDB026482
Molecular formula
C25H31N3O4S
Molecular weight
469.607000
Exact mass
469.203527
XLogP
2.2795
TPSA
81.1600
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
UDWLJIOTNBATOE-JOCHJYFZSA-N
SMILES
O=C1N(Cc2ccc(S(=O)(=O)C3CC3)cc2)CCN1C[C@H](O)CN1CCc2ccccc2C1
Aliases
BDBM558800 (preferred) US11365205, Example 67 (source_name) BDBM558800 (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:BDBM558800 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM558800 Open - 10.7270/Q25M68WM
PubChem CID139526831 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1N(Cc2ccc(S(=O)(=O)C3CC3)cc2)CCN1C[C@H](O)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026482/BDB026482.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026482/BDB026482.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026482/BDB026482.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026482/BDB026482.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026482/BDB026482.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM558800 IC50 10 nM Very high DOI: 10.7270/Q25M68WM 1