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US11111237, Example 71

E3L021480
Internal ID: BDB021480
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB021480/BDB021480.sdf
Basic Properties
Compound ID
E3L021480
Internal ID
BDB021480
Molecular formula
C23H25F3N2O4
Molecular weight
450.457000
Exact mass
450.176642
XLogP
2.8815
TPSA
62.2400
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
SBMNPPKMVNNKHL-GOSISDBHSA-N
SMILES
O=C1c2ccc(OCC(F)(F)F)cc2OCCN1C[C@H](O)CN1CCc2ccccc2C1
Aliases
BDBM517930 (preferred) US11111237, Example 71 (source_name) BDBM517930 (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:BDBM517930 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM517930 Open - 10.7270/Q20K2DP5
PubChem CID156207932 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2ccc(OCC(F)(F)F)cc2OCCN1C[C@H](O)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021480/BDB021480.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021480/BDB021480.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021480/BDB021480.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021480/BDB021480.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021480/BDB021480.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM517930 IC50 550 nM Moderate DOI: 10.7270/Q20K2DP5 1