< Back to small molecule database

US11111237, Example 11

E3L021421
Internal ID: BDB021421
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB021421/BDB021421.sdf
Basic Properties
Compound ID
E3L021421
Internal ID
BDB021421
Molecular formula
C24H30N2O3
Molecular weight
394.515000
Exact mass
394.225643
XLogP
2.8929
TPSA
53.0100
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
QTUYWWYPETWVDI-OAQYLSRUSA-N
SMILES
CCCc1ccc2c(c1)OCCN(C[C@H](O)CN1CCc3ccccc3C1)C2=O
Aliases
BDBM517868 (preferred) US11111237, Example 11 (source_name) BDBM517868 (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:BDBM517868 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM517868 Open - 10.7270/Q20K2DP5
PubChem CID156208080 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1ccc2c(c1)OCCN(C[C@H](O)CN1CCc3ccccc3C1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021421/BDB021421.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021421/BDB021421.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021421/BDB021421.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021421/BDB021421.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021421/BDB021421.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM517868 IC50 550 nM Moderate DOI: 10.7270/Q20K2DP5 1