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US11485731, Example 1AD

E3L028485
Internal ID: BDB028485
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028485/BDB028485.sdf
Basic Properties
Compound ID
E3L028485
Internal ID
BDB028485
Molecular formula
C22H29N3O2S
Molecular weight
399.560000
Exact mass
399.198048
XLogP
3.0563
TPSA
55.8100
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 652.00000000 nM
1 activity record(s) imported
InChIKey
HITBJVCMKIWVNO-UHFFFAOYSA-N
SMILES
O=C(NCC(O)CN1CCc2ccsc2C1)N1CCCC(c2ccccc2)C1
Aliases
BDBM579878 (preferred) US11485731, Example 1AD (source_name) BDBM579878 (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:BDBM579878 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM579878 Open - 10.7270/Q2S75M66
PubChem CID142428293 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCC(O)CN1CCc2ccsc2C1)N1CCCC(c2ccccc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028485/BDB028485.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028485/BDB028485.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028485/BDB028485.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028485/BDB028485.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028485/BDB028485.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579878 IC50 652 nM Moderate DOI: 10.7270/Q2S75M66 1