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US11365205, Example 84

E3L026501
Internal ID: BDB026501
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB026501/BDB026501.sdf
Basic Properties
Compound ID
E3L026501
Internal ID
BDB026501
Molecular formula
C28H29N5O2
Molecular weight
467.573000
Exact mass
467.232125
XLogP
3.1572
TPSA
68.2200
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 70.00000000 nM
1 activity record(s) imported
InChIKey
DTFULKURTJXYSJ-UHFFFAOYSA-N
SMILES
Cn1cnc2ccc(Cn3c(=O)n(CC(O)CN4CCc5ccccc5C4)c4ccccc43)cc21
Aliases
BDBM558819 (preferred) US11365205, Example 84 (source_name) BDBM558819 (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:BDBM558819 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM558819 Open - 10.7270/Q25M68WM
PubChem CID139513049 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnc2ccc(Cn3c(=O)n(CC(O)CN4CCc5ccccc5C4)c4ccccc43)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026501/BDB026501.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026501/BDB026501.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026501/BDB026501.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026501/BDB026501.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026501/BDB026501.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM558819 IC50 70 nM High DOI: 10.7270/Q25M68WM 1