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US11111237, Example 254

E3L021650
Internal ID: BDB021650
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB021650/BDB021650.sdf
Basic Properties
Compound ID
E3L021650
Internal ID
BDB021650
Molecular formula
C29H38FN3O5
Molecular weight
527.637000
Exact mass
527.279550
XLogP
2.1124
TPSA
85.7100
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
BRHADTRWKBSXRQ-GFQWMUKPSA-N
SMILES
CC(O)CN1CC[C@@H](Oc2ccc3c(c2)OCCN(C[C@H](O)CN2CCc4ccccc4C2)C3=O)[C@H](F)C1
Aliases
BDBM518112 (preferred) US11111237, Example 254 (source_name) BDBM518112 (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:BDBM518112 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518112 Open - 10.7270/Q20K2DP5
PubChem CID156231484 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(O)CN1CC[C@@H](Oc2ccc3c(c2)OCCN(C[C@H](O)CN2CCc4ccccc4C2)C3=O)[C@H](F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021650/BDB021650.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021650/BDB021650.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021650/BDB021650.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021650/BDB021650.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021650/BDB021650.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM518112 IC50 550 nM Moderate DOI: 10.7270/Q20K2DP5 1