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US11111237, Example 240

E3L021638
Internal ID: BDB021638
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB021638/BDB021638.sdf
Basic Properties
Compound ID
E3L021638
Internal ID
BDB021638
Molecular formula
C31H43N3O5
Molecular weight
537.701000
Exact mass
537.320271
XLogP
3.2086
TPSA
74.7100
HBA / HBD
7 / 1
Rotatable bonds
10
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
LEJQIWQBPJKQCI-ZEQKJWHPSA-N
SMILES
CCOCCN1CCC(Oc2ccc3c(c2)O[C@H](C)CN(C[C@H](O)CN2CCc4ccccc4C2)C3=O)CC1
Aliases
BDBM518099 (preferred) US11111237, Example 240 (source_name) BDBM518099 (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:BDBM518099 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518099 Open - 10.7270/Q20K2DP5
PubChem CID156207909 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOCCN1CCC(Oc2ccc3c(c2)O[C@H](C)CN(C[C@H](O)CN2CCc4ccccc4C2)C3=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021638/BDB021638.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021638/BDB021638.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021638/BDB021638.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021638/BDB021638.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021638/BDB021638.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM518099 IC50 550 nM Moderate DOI: 10.7270/Q20K2DP5 1