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US11365205, Example 110

E3L026528
Internal ID: BDB026528
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB026528/BDB026528.sdf
Basic Properties
Compound ID
E3L026528
Internal ID
BDB026528
Molecular formula
C26H30N4O3
Molecular weight
446.551000
Exact mass
446.231791
XLogP
1.7363
TPSA
69.1400
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
AOSQGWUEZPSSNR-RUZDIDTESA-N
SMILES
O=C1N(Cc2ccc(C#CC3COC3)cn2)CCN1C[C@H](O)CN1CCc2ccccc2C1
Aliases
BDBM558846 (preferred) US11365205, Example 110 (source_name) BDBM558846 (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:BDBM558846 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM558846 Open - 10.7270/Q25M68WM
PubChem CID139526973 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1N(Cc2ccc(C#CC3COC3)cn2)CCN1C[C@H](O)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026528/BDB026528.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026528/BDB026528.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026528/BDB026528.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026528/BDB026528.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026528/BDB026528.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM558846 IC50 20 nM High DOI: 10.7270/Q25M68WM 1