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US11365205, Example 109

E3L026527
Internal ID: BDB026527
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB026527/BDB026527.sdf
Basic Properties
Compound ID
E3L026527
Internal ID
BDB026527
Molecular formula
C28H38N6O3
Molecular weight
506.651000
Exact mass
506.300539
XLogP
2.1612
TPSA
92.2500
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 40.00000000 nM
1 activity record(s) imported
InChIKey
ATGRJIJETUETJD-HHHXNRCGSA-N
SMILES
CC(=O)N1CCC(Nc2ccc(CN3CCN(C[C@H](O)CN4CCc5ccccc5C4)C3=O)nc2)CC1
Aliases
BDBM558845 (preferred) US11365205, Example 109 (source_name) BDBM558845 (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:BDBM558845 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM558845 Open - 10.7270/Q25M68WM
PubChem CID139527168 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCC(Nc2ccc(CN3CCN(C[C@H](O)CN4CCc5ccccc5C4)C3=O)nc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026527/BDB026527.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026527/BDB026527.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026527/BDB026527.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026527/BDB026527.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026527/BDB026527.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM558845 IC50 40 nM High DOI: 10.7270/Q25M68WM 1