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US11220524, Example 2-C

E3L023098
Internal ID: BDB023098
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB023098/BDB023098.sdf
Basic Properties
Compound ID
E3L023098
Internal ID
BDB023098
Molecular formula
C18H20ClN5O4
Molecular weight
405.842000
Exact mass
405.120382
XLogP
0.8972
TPSA
139.5400
HBA / HBD
8 / 4
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
FQHZZVSKMGNOFN-IZOOLLGQSA-N
SMILES
Cc1cc([C@@](C)(O)[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)ccc1Cl
Aliases
BDBM533493 (preferred) US11220524, Example 2-C (source_name) BDBM533493 (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:BDBM533493 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM533493 Open - 10.7270/Q25142D7
PubChem CID154029243 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc([C@@](C)(O)[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)ccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023098/BDB023098.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023098/BDB023098.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023098/BDB023098.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023098/BDB023098.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023098/BDB023098.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM533493 IC50 14 nM High DOI: 10.7270/Q25142D7 1