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US11365205, Example 102

E3L026520
Internal ID: BDB026520
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB026520/BDB026520.sdf
Basic Properties
Compound ID
E3L026520
Internal ID
BDB026520
Molecular formula
C28H34N6O3
Molecular weight
502.619000
Exact mass
502.269239
XLogP
2.2362
TPSA
104.0100
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 5440.00000000 nM
1 activity record(s) imported
InChIKey
APISITDMSAWXDI-XMMPIXPASA-N
SMILES
N#Cc1cnc(CN2CCN(C[C@H](O)CN3CCc4ccccc4C3)C2=O)c(C(=O)N2CCCCC2)c1
Aliases
BDBM558838 (preferred) US11365205, Example 102 (source_name) BDBM558838 (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:BDBM558838 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM558838 Open - 10.7270/Q25M68WM
PubChem CID139513199 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cnc(CN2CCN(C[C@H](O)CN3CCc4ccccc4C3)C2=O)c(C(=O)N2CCCCC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026520/BDB026520.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026520/BDB026520.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026520/BDB026520.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026520/BDB026520.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026520/BDB026520.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM558838 IC50 5440 nM Low DOI: 10.7270/Q25M68WM 1