< Back to small molecule database

US11485731, Example 6B

E3L028592
Internal ID: BDB028592
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028592/BDB028592.sdf
Basic Properties
Compound ID
E3L028592
Internal ID
BDB028592
Molecular formula
C24H31N3O
Molecular weight
377.532000
Exact mass
377.246713
XLogP
4.0240
TPSA
35.5800
HBA / HBD
2 / 1
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 1704.00000000 nM
1 activity record(s) imported
InChIKey
XOSYPQJANANERF-UHFFFAOYSA-N
SMILES
O=C(NCCCN1CCc2ccccc2C1)N1CCCC(c2ccccc2)C1
Aliases
BDBM579990 (preferred) US11485731, Example 6B (source_name) BDBM579990 (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:BDBM579990 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM579990 Open - 10.7270/Q2S75M66
PubChem CID142428326 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCCCN1CCc2ccccc2C1)N1CCCC(c2ccccc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028592/BDB028592.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028592/BDB028592.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028592/BDB028592.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028592/BDB028592.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028592/BDB028592.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579990 IC50 1704 nM Low DOI: 10.7270/Q2S75M66 1