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US11111237, Example 173

E3L021578
Internal ID: BDB021578
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB021578/BDB021578.sdf
Basic Properties
Compound ID
E3L021578
Internal ID
BDB021578
Molecular formula
C30H37N3O5
Molecular weight
519.642000
Exact mass
519.273321
XLogP
2.8611
TPSA
82.5500
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 50.00000000 nM
1 activity record(s) imported
InChIKey
QOOBMPDRBFWXOG-XTLDALOXSA-N
SMILES
CC(=O)N1C2CCC1CC(Oc1ccc3c(c1)OCCN(C[C@H](O)CN1CCc4ccccc4C1)C3=O)C2
Aliases
BDBM518033 (preferred) US11111237, Example 173 (source_name) BDBM518033 (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:BDBM518033 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518033 Open - 10.7270/Q20K2DP5
PubChem CID156208138 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1C2CCC1CC(Oc1ccc3c(c1)OCCN(C[C@H](O)CN1CCc4ccccc4C1)C3=O)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021578/BDB021578.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021578/BDB021578.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021578/BDB021578.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021578/BDB021578.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021578/BDB021578.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM518033 IC50 50 nM High DOI: 10.7270/Q20K2DP5 1