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US11111237, Example 228

E3L021630
Internal ID: BDB021630
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB021630/BDB021630.sdf
Basic Properties
Compound ID
E3L021630
Internal ID
BDB021630
Molecular formula
C25H28N2O4
Molecular weight
420.509000
Exact mass
420.204907
XLogP
1.6727
TPSA
73.2400
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 50.00000000 nM
1 activity record(s) imported
InChIKey
ZMZHQWVOASYZTH-LMNIDFBRSA-N
SMILES
CC(O)C#Cc1ccc2c(c1)OCCN(C[C@H](O)CN1CCc3ccccc3C1)C2=O
Aliases
BDBM518091 (preferred) US11111237, Example 228 (source_name) BDBM518091 (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:BDBM518091 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518091 Open - 10.7270/Q20K2DP5
PubChem CID156208354 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(O)C#Cc1ccc2c(c1)OCCN(C[C@H](O)CN1CCc3ccccc3C1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021630/BDB021630.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021630/BDB021630.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021630/BDB021630.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021630/BDB021630.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021630/BDB021630.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM518091 IC50 50 nM High DOI: 10.7270/Q20K2DP5 1