< Back to small molecule database

US11524962, Example 55

E3L029284
Internal ID: BDB029284
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB029284/BDB029284.sdf
Basic Properties
Compound ID
E3L029284
Internal ID
BDB029284
Molecular formula
C28H29N3O5
Molecular weight
487.556000
Exact mass
487.210721
XLogP
2.6420
TPSA
109.8600
HBA / HBD
7 / 3
Rotatable bonds
8
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 200.00000000 nM
1 activity record(s) imported
InChIKey
YZAQLOLHYLSUEL-TUDBGTMHSA-N
SMILES
O[C@@H]1[C@H](O)[C@@H]([C@H](O)c2ccc3c(c2)CC3)O[C@H]1n1ccc2c(CCOCc3ccccc3)ncnc21
Aliases
BDBM584251 (preferred) US11524962, Example 55 (source_name) BDBM584251 (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:BDBM584251 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM584251 Open - 10.7270/Q2N58R7H
PubChem CID162505636 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O[C@@H]1[C@H](O)[C@@H]([C@H](O)c2ccc3c(c2)CC3)O[C@H]1n1ccc2c(CCOCc3ccccc3)ncnc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029284/BDB029284.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029284/BDB029284.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029284/BDB029284.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029284/BDB029284.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029284/BDB029284.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM584251 IC50 200 nM Moderate DOI: 10.7270/Q2N58R7H 1