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US11485731, Example 7

E3L028593
Internal ID: BDB028593
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028593/BDB028593.sdf
Basic Properties
Compound ID
E3L028593
Internal ID
BDB028593
Molecular formula
C23H28N2O2
Molecular weight
364.489000
Exact mass
364.215078
XLogP
4.0609
TPSA
32.7800
HBA / HBD
3 / 0
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 342.00000000 nM
1 activity record(s) imported
InChIKey
SLRBDQNHNAHSCJ-UHFFFAOYSA-N
SMILES
O=C(OCCCN1CCc2ccccc2C1)N1CCC(c2ccccc2)C1
Aliases
BDBM579991 (preferred) US11485731, Example 7 (source_name) BDBM579991 (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:BDBM579991 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM579991 Open - 10.7270/Q2S75M66
PubChem CID142428320 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(OCCCN1CCc2ccccc2C1)N1CCC(c2ccccc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028593/BDB028593.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028593/BDB028593.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028593/BDB028593.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028593/BDB028593.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028593/BDB028593.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579991 IC50 342 nM Moderate DOI: 10.7270/Q2S75M66 1