< Back to small molecule database

US11725001, Example 198

E3L030324
Internal ID: BDB030324
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB030324/BDB030324.sdf
Basic Properties
Compound ID
E3L030324
Internal ID
BDB030324
Molecular formula
C33H45N3O6
Molecular weight
579.738000
Exact mass
579.330836
XLogP
4.4973
TPSA
91.7800
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 50.00000000 nM
1 activity record(s) imported
InChIKey
SZCLZQLPZUCIDG-WTGGTCQISA-N
SMILES
CN(C(=O)OC(C)(C)C)C1CCC(Oc2ccc3c(c2)OCCN(C[C@H](O)CN2CCc4ccccc4C2)C3=O)CC1
Aliases
BDBM613309 (preferred) US11725001, Example 198 (source_name) BDBM613309 (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:BDBM613309 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM613309 Open - 10.7270/Q20K2DP5
PubChem CID156208203 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C(=O)OC(C)(C)C)C1CCC(Oc2ccc3c(c2)OCCN(C[C@H](O)CN2CCc4ccccc4C2)C3=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030324/BDB030324.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030324/BDB030324.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030324/BDB030324.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030324/BDB030324.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030324/BDB030324.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM613309 IC50 50 nM High DOI: 10.7270/Q20K2DP5 1