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US11111237, Example 229

E3L021631
Internal ID: BDB021631
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB021631/BDB021631.sdf
Basic Properties
Compound ID
E3L021631
Internal ID
BDB021631
Molecular formula
C25H29N3O3
Molecular weight
419.525000
Exact mass
419.220892
XLogP
1.5113
TPSA
65.0400
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
PSXGHQUCDCTEIL-JOCHJYFZSA-N
SMILES
CNCC#Cc1ccc2c(c1)OCCN(C[C@H](O)CN1CCc3ccccc3C1)C2=O
Aliases
BDBM518092 (preferred) US11111237, Example 229 (source_name) BDBM518092 (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:BDBM518092 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518092 Open - 10.7270/Q20K2DP5
PubChem CID156231370 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNCC#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/BDB021631/BDB021631.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021631/BDB021631.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021631/BDB021631.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021631/BDB021631.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021631/BDB021631.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM518092 IC50 550 nM Moderate DOI: 10.7270/Q20K2DP5 1