< Back to small molecule database

US11274098, Example 14

E3L024464
Internal ID: BDB024464
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB024464/BDB024464.sdf
Basic Properties
Compound ID
E3L024464
Internal ID
BDB024464
Molecular formula
C28H32N4O4
Molecular weight
488.588000
Exact mass
488.242356
XLogP
2.3203
TPSA
97.9000
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 1634.00000000 nM
1 activity record(s) imported
InChIKey
CYMRXKIMQAVJSB-UHFFFAOYSA-N
SMILES
O=C(NCC(O)CN1CCc2c([nH]c3ccccc23)C1)c1ccc(C(=O)N2C3CCC2COC3)cc1
Aliases
BDBM542500 (preferred) US11274098, Example 14 (source_name) BDBM542500 (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:BDBM542500 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM542500 Open - 10.7270/Q2ZW1Q44
PubChem CID142428459 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCC(O)CN1CCc2c([nH]c3ccccc23)C1)c1ccc(C(=O)N2C3CCC2COC3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024464/BDB024464.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024464/BDB024464.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024464/BDB024464.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024464/BDB024464.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024464/BDB024464.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM542500 IC50 1634 nM Low DOI: 10.7270/Q2ZW1Q44 1