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US11485731, Example 5G

E3L028590
Internal ID: BDB028590
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028590/BDB028590.sdf
Basic Properties
Compound ID
E3L028590
Internal ID
BDB028590
Molecular formula
C23H35N3O3
Molecular weight
401.551000
Exact mass
401.267842
XLogP
2.2538
TPSA
65.0400
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 394.00000000 nM
2 activity record(s) imported
InChIKey
BNIVCVQORGPNBY-YADHBBJMSA-N
SMILES
O=C(NC[C@H](O)CN1CCc2ccccc2C1)N1CCC[C@@H](C2CCOCC2)C1
Aliases
BDBM579987 (preferred) US11485731, Example 5G (source_name) BDBM579987 (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:BDBM579987 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM579987 Open - 10.7270/Q2S75M66
PubChem CID142428348 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC[C@H](O)CN1CCc2ccccc2C1)N1CCC[C@@H](C2CCOCC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028590/BDB028590.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028590/BDB028590.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028590/BDB028590.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028590/BDB028590.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028590/BDB028590.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579987 IC50 394 nM Moderate DOI: 10.7270/Q2S75M66 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579987 IC50 511 nM Moderate DOI: 10.7270/Q2S75M66 1