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US11485731, Example 1BM

E3L028519
Internal ID: BDB028519
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028519/BDB028519.sdf
Basic Properties
Compound ID
E3L028519
Internal ID
BDB028519
Molecular formula
C24H32N4O4S
Molecular weight
472.611000
Exact mass
472.214427
XLogP
1.5118
TPSA
93.1900
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 1276.00000000 nM
1 activity record(s) imported
InChIKey
XEXDFLNKWDOCMN-QFIPXVFZSA-N
SMILES
O=C(NC[C@H](O)CN1CCc2ccccc2C1)N1CCCN(S(=O)(=O)c2ccccc2)CC1
Aliases
BDBM579912 (preferred) US11485731, Example 1BM (source_name) BDBM579912 (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:BDBM579912 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM579912 Open - 10.7270/Q2S75M66
PubChem CID142428232 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)N1CCCN(S(=O)(=O)c2ccccc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028519/BDB028519.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028519/BDB028519.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028519/BDB028519.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028519/BDB028519.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028519/BDB028519.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579912 IC50 1276 nM Low DOI: 10.7270/Q2S75M66 1