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US11098059, Example 27

E3L021409
Internal ID: BDB021409
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB021409/BDB021409.sdf
Basic Properties
Compound ID
E3L021409
Internal ID
BDB021409
Molecular formula
C29H33N3O5
Molecular weight
503.599000
Exact mass
503.242021
XLogP
1.4860
TPSA
91.3400
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
37 / 7
Activity summary
IC50 unknown 0.35000000 nM
2 activity record(s) imported
InChIKey
VSJFIITUGWKHFK-OCTIMVJGSA-N
SMILES
CC1(C)CN(C[C@@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(C(=O)N3C4COC5C4OCC53)cc21
Aliases
BDBM515323 (preferred) US11098059, Example 27 (source_name) BDBM515323 (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:BDBM515323 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM515323 Open - 10.7270/Q26D5X5X
PubChem CID155269500 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CN(C[C@@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(C(=O)N3C4COC5C4OCC53)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021409/BDB021409.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021409/BDB021409.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021409/BDB021409.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021409/BDB021409.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021409/BDB021409.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM515323 IC50 115 nM Moderate DOI: 10.7270/Q26D5X5X 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM515323 IC50 0.35 nM Very high DOI: 10.7270/Q26D5X5X 1