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US11220524, Example 37

E3L023033
Internal ID: BDB023033
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB023033/BDB023033.sdf
Basic Properties
Compound ID
E3L023033
Internal ID
BDB023033
Molecular formula
C17H17ClN4O5
Molecular weight
392.799000
Exact mass
392.088747
XLogP
0.6605
TPSA
136.1200
HBA / HBD
7 / 5
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 2.40000000 nM
1 activity record(s) imported
InChIKey
KFTWIUQJWMRJQW-QFRSUPTLSA-N
SMILES
O/N=c1/nc[nH]c2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O
Aliases
BDBM533404 (preferred) US11220524, Example 37 (source_name) BDBM533404 (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:BDBM533404 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM533404 Open - 10.7270/Q25142D7
PubChem CID135307508 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O/N=c1/nc[nH]c2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023033/BDB023033.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023033/BDB023033.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023033/BDB023033.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023033/BDB023033.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023033/BDB023033.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM533404 IC50 2.4 nM Very high DOI: 10.7270/Q25142D7 1