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US11098059, Example 30

E3L021412
Internal ID: BDB021412
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB021412/BDB021412.sdf
Basic Properties
Compound ID
E3L021412
Internal ID
BDB021412
Molecular formula
C27H31N3O4
Molecular weight
461.562000
Exact mass
461.231456
XLogP
1.7637
TPSA
82.1100
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 17.00000000 nM
2 activity record(s) imported
InChIKey
XOMOAMNPYQDKPL-FXRVGFBZSA-N
SMILES
O=C1c2ccc(C(=O)N3C4CCC3COC4)cc2CCN1CC(O)[C@@H]1Cc2ccccc2CN1
Aliases
BDBM515326 (preferred) US11098059, Example 30 (source_name) BDBM515326 (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:BDBM515326 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM515326 Open - 10.7270/Q26D5X5X
PubChem CID155095286 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2ccc(C(=O)N3C4CCC3COC4)cc2CCN1CC(O)[C@@H]1Cc2ccccc2CN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021412/BDB021412.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021412/BDB021412.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021412/BDB021412.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021412/BDB021412.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021412/BDB021412.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM515326 IC50 6276 nM Low DOI: 10.7270/Q26D5X5X 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM515326 IC50 17 nM High DOI: 10.7270/Q26D5X5X 1