< Back to small molecule database

US11485731, Example 6A

E3L028591
Internal ID: BDB028591
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028591/BDB028591.sdf
Basic Properties
Compound ID
E3L028591
Internal ID
BDB028591
Molecular formula
C23H29N3O
Molecular weight
363.505000
Exact mass
363.231063
XLogP
3.6339
TPSA
35.5800
HBA / HBD
2 / 1
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 939.00000000 nM
1 activity record(s) imported
InChIKey
LKQDIWQNXVMDDF-UHFFFAOYSA-N
SMILES
O=C(NCCCN1CCc2ccccc2C1)N1CCC(c2ccccc2)C1
Aliases
BDBM579989 (preferred) US11485731, Example 6A (source_name) BDBM579989 (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:BDBM579989 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM579989 Open - 10.7270/Q2S75M66
PubChem CID53614022 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCCCN1CCc2ccccc2C1)N1CCC(c2ccccc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028591/BDB028591.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028591/BDB028591.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028591/BDB028591.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028591/BDB028591.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028591/BDB028591.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579989 IC50 939 nM Moderate DOI: 10.7270/Q2S75M66 1