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US11098059, Example 11

E3L021393
Internal ID: BDB021393
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB021393/BDB021393.sdf
Basic Properties
Compound ID
E3L021393
Internal ID
BDB021393
Molecular formula
C28H31N5O2
Molecular weight
469.589000
Exact mass
469.247775
XLogP
3.2329
TPSA
83.2800
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
35 / 7
Activity summary
IC50 unknown 0.29000000 nM
2 activity record(s) imported
InChIKey
SKLDQNBOLVKBJG-LOSJGSFVSA-N
SMILES
O=C1c2ccc(-c3ncnn3C3CC3)cc2C2(CCC2)CN1C[C@@H](O)[C@@H]1Cc2ccccc2CN1
Aliases
BDBM515307 (preferred) US11098059, Example 11 (source_name) BDBM515307 (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:BDBM515307 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM515307 Open - 10.7270/Q26D5X5X
PubChem CID155269458 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2ccc(-c3ncnn3C3CC3)cc2C2(CCC2)CN1C[C@@H](O)[C@@H]1Cc2ccccc2CN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021393/BDB021393.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021393/BDB021393.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021393/BDB021393.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021393/BDB021393.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021393/BDB021393.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM515307 IC50 127 nM Moderate DOI: 10.7270/Q26D5X5X 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM515307 IC50 0.29 nM Very high DOI: 10.7270/Q26D5X5X 1