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US11485731, Example 4F

E3L028559
Internal ID: BDB028559
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028559/BDB028559.sdf
Basic Properties
Compound ID
E3L028559
Internal ID
BDB028559
Molecular formula
C23H28N2O3
Molecular weight
380.488000
Exact mass
380.209993
XLogP
3.0317
TPSA
53.0100
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 49.00000000 nM
1 activity record(s) imported
InChIKey
LUVXBZDRGFIAKS-KEKNWZKVSA-N
SMILES
O=C(OC[C@@H](O)CN1CCc2ccccc2C1)N1CCC(c2ccccc2)C1
Aliases
BDBM579952 (preferred) US11485731, Example 4F (source_name) BDBM579952 (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:BDBM579952 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM579952 Open - 10.7270/Q2S75M66
PubChem CID142428311 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(OC[C@@H](O)CN1CCc2ccccc2C1)N1CCC(c2ccccc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028559/BDB028559.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028559/BDB028559.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028559/BDB028559.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028559/BDB028559.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028559/BDB028559.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579952 IC50 49 nM High DOI: 10.7270/Q2S75M66 1