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US11111237, Example 43

E3L021452
Internal ID: BDB021452
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB021452/BDB021452.sdf
Basic Properties
Compound ID
E3L021452
Internal ID
BDB021452
Molecular formula
C27H34FN3O3
Molecular weight
467.585000
Exact mass
467.258420
XLogP
2.8743
TPSA
56.2500
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 50.00000000 nM
1 activity record(s) imported
InChIKey
TUSWYJCLZWHOAB-XMMISQBUSA-N
SMILES
O=C1c2ccc(CN3CCCC(F)C3)cc2OCCN1C[C@H](O)CN1CCc2ccccc2C1
Aliases
BDBM517902 (preferred) US11111237, Example 43 (source_name) BDBM517902 (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:BDBM517902 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM517902 Open - 10.7270/Q20K2DP5
PubChem CID156207939 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2ccc(CN3CCCC(F)C3)cc2OCCN1C[C@H](O)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021452/BDB021452.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021452/BDB021452.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021452/BDB021452.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021452/BDB021452.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021452/BDB021452.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM517902 IC50 50 nM High DOI: 10.7270/Q20K2DP5 1