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US11111237, Example 36

E3L021445
Internal ID: BDB021445
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB021445/BDB021445.sdf
Basic Properties
Compound ID
E3L021445
Internal ID
BDB021445
Molecular formula
C27H35N3O3
Molecular weight
449.595000
Exact mass
449.267842
XLogP
2.9247
TPSA
56.2500
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
SECDNWNTQWYTTD-HYBUGGRVSA-N
SMILES
C[C@@H]1CCCN1Cc1ccc2c(c1)OCCN(C[C@H](O)CN1CCc3ccccc3C1)C2=O
Aliases
BDBM517895 (preferred) US11111237, Example 36 (source_name) BDBM517895 (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:BDBM517895 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM517895 Open - 10.7270/Q20K2DP5
PubChem CID156208147 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CCCN1Cc1ccc2c(c1)OCCN(C[C@H](O)CN1CCc3ccccc3C1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021445/BDB021445.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021445/BDB021445.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021445/BDB021445.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021445/BDB021445.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021445/BDB021445.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM517895 IC50 550 nM Moderate DOI: 10.7270/Q20K2DP5 1