< Back to small molecule database

US11485731, Example 1V

E3L028478
Internal ID: BDB028478
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028478/BDB028478.sdf
Basic Properties
Compound ID
E3L028478
Internal ID
BDB028478
Molecular formula
C19H28N4O3
Molecular weight
360.458000
Exact mass
360.216141
XLogP
0.1352
TPSA
76.1200
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 8544.00000000 nM
1 activity record(s) imported
InChIKey
RLISCFWFZGZMAA-UHFFFAOYSA-N
SMILES
CN(C)C(=O)C1CN(C(=O)NCC(O)CN2CCc3ccccc3C2)C1
Aliases
BDBM579871 (preferred) US11485731, Example 1V (source_name) BDBM579871 (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:BDBM579871 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM579871 Open - 10.7270/Q2S75M66
PubChem CID142428212 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)C1CN(C(=O)NCC(O)CN2CCc3ccccc3C2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028478/BDB028478.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028478/BDB028478.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028478/BDB028478.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028478/BDB028478.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028478/BDB028478.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579871 IC50 8544 nM Low DOI: 10.7270/Q2S75M66 1