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US11365205, Example 61

E3L026476
Internal ID: BDB026476
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB026476/BDB026476.sdf
Basic Properties
Compound ID
E3L026476
Internal ID
BDB026476
Molecular formula
C25H31N5O4
Molecular weight
465.554000
Exact mass
465.237604
XLogP
0.8670
TPSA
98.2400
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 60.00000000 nM
1 activity record(s) imported
InChIKey
HQSVAKFFCQXRTG-HSZRJFAPSA-N
SMILES
O=C(NC1COC1)c1ccc(CN2CCN(C[C@H](O)CN3CCc4ccccc4C3)C2=O)nc1
Aliases
BDBM558794 (preferred) US11365205, Example 61 (source_name) BDBM558794 (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:BDBM558794 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM558794 Open - 10.7270/Q25M68WM
PubChem CID139527152 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC1COC1)c1ccc(CN2CCN(C[C@H](O)CN3CCc4ccccc4C3)C2=O)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026476/BDB026476.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026476/BDB026476.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026476/BDB026476.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026476/BDB026476.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026476/BDB026476.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM558794 IC50 60 nM High DOI: 10.7270/Q25M68WM 1