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US11111237, Example 155

E3L021561
Internal ID: BDB021561
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB021561/BDB021561.sdf
Basic Properties
Compound ID
E3L021561
Internal ID
BDB021561
Molecular formula
C22H25BrN2O2
Molecular weight
429.358000
Exact mass
428.109940
XLogP
3.2567
TPSA
43.7800
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 50.00000000 nM
1 activity record(s) imported
InChIKey
SGFWFLAMTBSKCI-HXUWFJFHSA-N
SMILES
O=C1c2ccc(Br)cc2CCCN1C[C@H](O)CN1CCc2ccccc2C1
Aliases
BDBM518014 (preferred) US11111237, Example 155 (source_name) BDBM518014 (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:BDBM518014 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518014 Open - 10.7270/Q20K2DP5
PubChem CID156207907 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2ccc(Br)cc2CCCN1C[C@H](O)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021561/BDB021561.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021561/BDB021561.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021561/BDB021561.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021561/BDB021561.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021561/BDB021561.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM518014 IC50 50 nM High DOI: 10.7270/Q20K2DP5 1