< Back to small molecule database

US10570140, Example 19

E3L018137
Internal ID: BDB018137
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB018137/BDB018137.sdf
Basic Properties
Compound ID
E3L018137
Internal ID
BDB018137
Molecular formula
C13H18N4O4
Molecular weight
294.311000
Exact mass
294.132805
XLogP
-0.3308
TPSA
115.6500
HBA / HBD
7 / 3
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 1440.00000000 nM
2 activity record(s) imported
InChIKey
HRQWBNVMWFKDPT-OTMMVIPVSA-N
SMILES
COC[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@]1(C)O
Aliases
BDBM435532 (preferred) US10570140, Example 19 (source_name) BDBM435532 (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:BDBM435532 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM435532 Open - 10.7270/Q2WM1GTT; 10.7270/Q2N58QJ4
PubChem CID137479716 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@]1(C)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018137/BDB018137.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018137/BDB018137.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018137/BDB018137.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018137/BDB018137.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018137/BDB018137.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM435532 IC50 1440 nM Low DOI: 10.7270/Q2WM1GTT 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM435532 IC50 1440 nM Low DOI: 10.7270/Q2N58QJ4 1