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US11208416, Example 17

E3L023023
Internal ID: BDB023023
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB023023/BDB023023.sdf
Basic Properties
Compound ID
E3L023023
Internal ID
BDB023023
Molecular formula
C13H18N4O3S
Molecular weight
310.379000
Exact mass
310.109961
XLogP
0.3858
TPSA
106.4200
HBA / HBD
7 / 3
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 900.00000000 nM
1 activity record(s) imported
InChIKey
LQQSOCLYTRMQNW-CEWYYZTQSA-N
SMILES
CSC[C@H]1OC(n2ccc3c(N)ncnc32)[C@H](O)[C@]1(C)O
Aliases
BDBM532164 (preferred) US11208416, Example 17 (source_name) BDBM532164 (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:BDBM532164 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM532164 Open - 10.7270/Q2N58QJ4
PubChem CID159428307 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSC[C@H]1OC(n2ccc3c(N)ncnc32)[C@H](O)[C@]1(C)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023023/BDB023023.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023023/BDB023023.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023023/BDB023023.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023023/BDB023023.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023023/BDB023023.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM532164 IC50 900 nM Moderate DOI: 10.7270/Q2N58QJ4 1