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US11485731, Example 4AE

E3L028584
Internal ID: BDB028584
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028584/BDB028584.sdf
Basic Properties
Compound ID
E3L028584
Internal ID
BDB028584
Molecular formula
C21H26N2O3S
Molecular weight
386.517000
Exact mass
386.166414
XLogP
3.0932
TPSA
53.0100
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 41.00000000 nM
1 activity record(s) imported
InChIKey
ZRGSHHBXPGVJSR-UHFFFAOYSA-N
SMILES
O=C(OCC(O)CN1CCc2sccc2C1)N1CCC(c2ccccc2)C1
Aliases
BDBM579977 (preferred) US11485731, Example 4AE (source_name) BDBM579977 (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:BDBM579977 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM579977 Open - 10.7270/Q2S75M66
PubChem CID142428246 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(OCC(O)CN1CCc2sccc2C1)N1CCC(c2ccccc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028584/BDB028584.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028584/BDB028584.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028584/BDB028584.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028584/BDB028584.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028584/BDB028584.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579977 IC50 41 nM High DOI: 10.7270/Q2S75M66 1