< Back to small molecule database

US11111237, Example 94

E3L021503
Internal ID: BDB021503
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB021503/BDB021503.sdf
Basic Properties
Compound ID
E3L021503
Internal ID
BDB021503
Molecular formula
C26H33N3O4
Molecular weight
451.567000
Exact mass
451.247107
XLogP
2.0233
TPSA
65.4800
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
FNIUEBSJFJEMFV-OAQYLSRUSA-N
SMILES
CCN1CC(Oc2ccc3c(c2)OCCN(C[C@H](O)CN2CCc4ccccc4C2)C3=O)C1
Aliases
BDBM517953 (preferred) US11111237, Example 94 (source_name) BDBM517953 (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:BDBM517953 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM517953 Open - 10.7270/Q20K2DP5
PubChem CID156208105 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CC(Oc2ccc3c(c2)OCCN(C[C@H](O)CN2CCc4ccccc4C2)C3=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021503/BDB021503.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021503/BDB021503.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021503/BDB021503.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021503/BDB021503.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021503/BDB021503.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM517953 IC50 550 nM Moderate DOI: 10.7270/Q20K2DP5 1