< Back to small molecule database

US11098059, Example 12

E3L021394
Internal ID: BDB021394
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB021394/BDB021394.sdf
Basic Properties
Compound ID
E3L021394
Internal ID
BDB021394
Molecular formula
C29H35N3O4
Molecular weight
489.616000
Exact mass
489.262757
XLogP
2.7148
TPSA
82.1100
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 0.63000000 nM
2 activity record(s) imported
InChIKey
LPPKXBXXUDNWIG-VOAOHMAESA-N
SMILES
CCC1CN(CC(O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(C(=O)N3C4CCC3COC4)cc21
Aliases
BDBM515308 (preferred) US11098059, Example 12 (source_name) BDBM515308 (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:BDBM515308 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM515308 Open - 10.7270/Q26D5X5X
PubChem CID155095306 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC1CN(CC(O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(C(=O)N3C4CCC3COC4)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021394/BDB021394.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021394/BDB021394.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021394/BDB021394.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021394/BDB021394.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021394/BDB021394.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM515308 IC50 0.63 nM Very high DOI: 10.7270/Q26D5X5X 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM515308 IC50 253 nM Moderate DOI: 10.7270/Q26D5X5X 1