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US11111237, Example 32

E3L021441
Internal ID: BDB021441
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB021441/BDB021441.sdf
Basic Properties
Compound ID
E3L021441
Internal ID
BDB021441
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
BTMFAVGFEXBODH-XMMPIXPASA-N
SMILES
O=C1c2ccc(CN3CCC(F)CC3)cc2OCCN1C[C@H](O)CN1CCc2ccccc2C1
Aliases
BDBM517891 (preferred) US11111237, Example 32 (source_name) BDBM517891 (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:BDBM517891 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM517891 Open - 10.7270/Q20K2DP5
PubChem CID156207860 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2ccc(CN3CCC(F)CC3)cc2OCCN1C[C@H](O)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021441/BDB021441.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021441/BDB021441.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021441/BDB021441.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021441/BDB021441.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021441/BDB021441.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM517891 IC50 50 nM High DOI: 10.7270/Q20K2DP5 1