< Back to small molecule database

US11485731, Example 1AJ

E3L028490
Internal ID: BDB028490
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028490/BDB028490.sdf
Basic Properties
Compound ID
E3L028490
Internal ID
BDB028490
Molecular formula
C22H27N3O2
Molecular weight
365.477000
Exact mass
365.210327
XLogP
2.5680
TPSA
55.8100
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 80.00000000 nM
1 activity record(s) imported
InChIKey
OFVDIVGNIWASKX-FQEVSTJZSA-N
SMILES
O=C(NC[C@H](O)CN1CCc2ccccc2C1)N1CCCc2ccccc21
Aliases
BDBM579883 (preferred) US11485731, Example 1AJ (source_name) BDBM579883 (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:BDBM579883 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM579883 Open - 10.7270/Q2S75M66
PubChem CID142428287 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC[C@H](O)CN1CCc2ccccc2C1)N1CCCc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028490/BDB028490.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028490/BDB028490.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028490/BDB028490.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028490/BDB028490.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028490/BDB028490.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579883 IC50 80 nM High DOI: 10.7270/Q2S75M66 1