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US11098059, Example 17

E3L021399
Internal ID: BDB021399
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB021399/BDB021399.sdf
Basic Properties
Compound ID
E3L021399
Internal ID
BDB021399
Molecular formula
C22H25BrN2O2
Molecular weight
429.358000
Exact mass
428.109940
XLogP
3.2579
TPSA
52.5700
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 0.61000000 nM
2 activity record(s) imported
InChIKey
FLZFDCDDLIIXFV-VQTJNVASSA-N
SMILES
CC1(C)CN(C[C@@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(Br)cc21
Aliases
BDBM515313 (preferred) US11098059, Example 17 (source_name) BDBM515313 (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:BDBM515313 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM515313 Open - 10.7270/Q26D5X5X
PubChem CID155095298 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CN(C[C@@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(Br)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021399/BDB021399.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021399/BDB021399.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021399/BDB021399.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021399/BDB021399.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021399/BDB021399.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM515313 IC50 0.61 nM Very high DOI: 10.7270/Q26D5X5X 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM515313 IC50 368 nM Moderate DOI: 10.7270/Q26D5X5X 1