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US11111237, Example 14

E3L021424
Internal ID: BDB021424
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB021424/BDB021424.sdf
Basic Properties
Compound ID
E3L021424
Internal ID
BDB021424
Molecular formula
C31H39N3O5
Molecular weight
533.669000
Exact mass
533.288971
XLogP
3.9646
TPSA
82.5500
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 50.00000000 nM
2 activity record(s) imported
InChIKey
OMGFHZGNSLZXAE-AREMUKBSSA-N
SMILES
CC(C)(C)OC(=O)N1CC=C(c2ccc3c(c2)OCCN(C[C@H](O)CN2CCc4ccccc4C2)C3=O)CC1
Aliases
BDBM517871 (preferred) US11111237, Example 14 (source_name) BDBM517871 (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:BDBM517871 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM517871 Open - 10.7270/Q20K2DP5
PubChem CID156208180 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N1CC=C(c2ccc3c(c2)OCCN(C[C@H](O)CN2CCc4ccccc4C2)C3=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021424/BDB021424.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021424/BDB021424.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021424/BDB021424.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021424/BDB021424.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021424/BDB021424.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM517871 IC50 550 nM Moderate DOI: 10.7270/Q20K2DP5 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM517871 IC50 50 nM High DOI: 10.7270/Q20K2DP5 1