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US11524962, Example 52

E3L029281
Internal ID: BDB029281
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB029281/BDB029281.sdf
Basic Properties
Compound ID
E3L029281
Internal ID
BDB029281
Molecular formula
C18H20N4O4S
Molecular weight
388.449000
Exact mass
388.120526
XLogP
1.0377
TPSA
113.5200
HBA / HBD
8 / 3
Rotatable bonds
3
Heavy atoms / rings
27 / 5
Activity summary
IC50 unknown 9.00000000 nM
2 activity record(s) imported
InChIKey
LGXJELYWRWBUQZ-SFUJAXRZSA-N
SMILES
Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2nc3c(s2)CCC3)[C@@H](O)[C@H]1O
Aliases
BDBM584248 (preferred) US11524962, Example 52 (source_name) BDBM584248 (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:BDBM584248 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM584248 Open - 10.7270/Q2N58R7H
PubChem CID162505642 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2nc3c(s2)CCC3)[C@@H](O)[C@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029281/BDB029281.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029281/BDB029281.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029281/BDB029281.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029281/BDB029281.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029281/BDB029281.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM584248 IC50 9 nM Very high DOI: 10.7270/Q2N58R7H 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM584248 IC50 9.3 nM Very high DOI: 10.7270/Q2N58R7H 1