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US11725001, Example 158

E3L030323
Internal ID: BDB030323
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB030323/BDB030323.sdf
Basic Properties
Compound ID
E3L030323
Internal ID
BDB030323
Molecular formula
C23H26BrN3O3
Molecular weight
472.383000
Exact mass
471.115754
XLogP
2.6770
TPSA
64.0900
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
JOPZTVPVHMQRRO-LJQANCHMSA-N
SMILES
CCN1C(=O)CN(C[C@H](O)CN2CCc3ccccc3C2)C(=O)c2ccc(Br)cc21
Aliases
BDBM613269 (preferred) US11725001, Example 158 (source_name) BDBM613269 (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:BDBM613269 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM613269 Open - 10.7270/Q20K2DP5
PubChem CID156207979 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1C(=O)CN(C[C@H](O)CN2CCc3ccccc3C2)C(=O)c2ccc(Br)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030323/BDB030323.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030323/BDB030323.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030323/BDB030323.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030323/BDB030323.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030323/BDB030323.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM613269 IC50 550 nM Moderate DOI: 10.7270/Q20K2DP5 1