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US11111237, Example 91

E3L021500
Internal ID: BDB021500
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB021500/BDB021500.sdf
Basic Properties
Compound ID
E3L021500
Internal ID
BDB021500
Molecular formula
C30H39N3O4
Molecular weight
505.659000
Exact mass
505.294057
XLogP
3.3361
TPSA
65.4800
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
SHHJUIRISBPDOG-RUZDIDTESA-N
SMILES
O=C1c2ccc(OC3CCN(C4CCC4)CC3)cc2OCCN1C[C@H](O)CN1CCc2ccccc2C1
Aliases
BDBM517950 (preferred) US11111237, Example 91 (source_name) BDBM517950 (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:BDBM517950 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM517950 Open - 10.7270/Q20K2DP5
PubChem CID156207923 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2ccc(OC3CCN(C4CCC4)CC3)cc2OCCN1C[C@H](O)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021500/BDB021500.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021500/BDB021500.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021500/BDB021500.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021500/BDB021500.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021500/BDB021500.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM517950 IC50 550 nM Moderate DOI: 10.7270/Q20K2DP5 1