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US11274098, Example 4

E3L024454
Internal ID: BDB024454
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB024454/BDB024454.sdf
Basic Properties
Compound ID
E3L024454
Internal ID
BDB024454
Molecular formula
C26H33N7O3
Molecular weight
491.596000
Exact mass
491.264488
XLogP
1.5297
TPSA
126.4800
HBA / HBD
7 / 4
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 542.00000000 nM
1 activity record(s) imported
InChIKey
DOYGOTRVQLQXSK-UHFFFAOYSA-N
SMILES
CC(=O)N1CCC(Nc2cc(C(=O)NCC(O)CN3CCc4[nH]c5ccccc5c4C3)ncn2)CC1
Aliases
BDBM542490 (preferred) US11274098, Example 4 (source_name) BDBM542490 (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:BDBM542490 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM542490 Open - 10.7270/Q2ZW1Q44
PubChem CID135331024 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCC(Nc2cc(C(=O)NCC(O)CN3CCc4[nH]c5ccccc5c4C3)ncn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024454/BDB024454.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024454/BDB024454.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024454/BDB024454.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024454/BDB024454.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024454/BDB024454.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM542490 IC50 542 nM Moderate DOI: 10.7270/Q2ZW1Q44 1