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US11098059, Example 10

E3L021392
Internal ID: BDB021392
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB021392/BDB021392.sdf
Basic Properties
Compound ID
E3L021392
Internal ID
BDB021392
Molecular formula
C27H31N5O2
Molecular weight
457.578000
Exact mass
457.247775
XLogP
3.3048
TPSA
83.2800
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 0.40000000 nM
2 activity record(s) imported
InChIKey
MKFVJVPIFLNNNU-WYSNEBGWSA-N
SMILES
CCC1CN(C[C@@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(-c3ncnn3C3CC3)cc21
Aliases
BDBM515306 (preferred) US11098059, Example 10 (source_name) BDBM515306 (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:BDBM515306 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM515306 Open - 10.7270/Q26D5X5X
PubChem CID155276695 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC1CN(C[C@@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(-c3ncnn3C3CC3)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021392/BDB021392.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021392/BDB021392.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021392/BDB021392.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021392/BDB021392.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021392/BDB021392.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM515306 IC50 374 nM Moderate DOI: 10.7270/Q26D5X5X 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM515306 IC50 0.4 nM Very high DOI: 10.7270/Q26D5X5X 1