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US11111237, Example 85

E3L021494
Internal ID: BDB021494
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB021494/BDB021494.sdf
Basic Properties
Compound ID
E3L021494
Internal ID
BDB021494
Molecular formula
C28H33N3O5
Molecular weight
491.588000
Exact mass
491.242021
XLogP
1.9400
TPSA
82.5500
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 50.00000000 nM
1 activity record(s) imported
InChIKey
WRWDCJNBRNQNNE-JOCHJYFZSA-N
SMILES
O=C1c2ccc(OC3CN(C(=O)C4CC4)C3)cc2OCCN1C[C@H](O)CN1CCc2ccccc2C1
Aliases
BDBM517944 (preferred) US11111237, Example 85 (source_name) BDBM517944 (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:BDBM517944 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM517944 Open - 10.7270/Q20K2DP5
PubChem CID156208111 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2ccc(OC3CN(C(=O)C4CC4)C3)cc2OCCN1C[C@H](O)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021494/BDB021494.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021494/BDB021494.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021494/BDB021494.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021494/BDB021494.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021494/BDB021494.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM517944 IC50 50 nM High DOI: 10.7270/Q20K2DP5 1