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US11274098, Example 10

E3L024460
Internal ID: BDB024460
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB024460/BDB024460.sdf
Basic Properties
Compound ID
E3L024460
Internal ID
BDB024460
Molecular formula
C29H39N7O2
Molecular weight
517.678000
Exact mass
517.316523
XLogP
2.4281
TPSA
99.7600
HBA / HBD
7 / 4
Rotatable bonds
8
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 67.00000000 nM
1 activity record(s) imported
InChIKey
KZVDWPDFXBFKKB-UHFFFAOYSA-N
SMILES
CN1CCN(c2cc(C(=O)NCC(O)CN3CCc4c([nH]c5ccccc45)C3)cc(NC3CCC3)n2)CC1
Aliases
BDBM542496 (preferred) US11274098, Example 10 (source_name) BDBM542496 (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:BDBM542496 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM542496 Open - 10.7270/Q2ZW1Q44
PubChem CID135330878 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2cc(C(=O)NCC(O)CN3CCc4c([nH]c5ccccc45)C3)cc(NC3CCC3)n2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024460/BDB024460.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024460/BDB024460.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024460/BDB024460.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024460/BDB024460.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024460/BDB024460.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM542496 IC50 67 nM High DOI: 10.7270/Q2ZW1Q44 1