< Back to small molecule database

US11524962, Example 36

E3L029266
Internal ID: BDB029266
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB029266/BDB029266.sdf
Basic Properties
Compound ID
E3L029266
Internal ID
BDB029266
Molecular formula
C19H19BrN4O4
Molecular weight
447.289000
Exact mass
446.058967
XLogP
1.2274
TPSA
126.6500
HBA / HBD
7 / 4
Rotatable bonds
3
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 11.00000000 nM
2 activity record(s) imported
InChIKey
KSGKIKZWGBHRQT-PPLBCVRQSA-N
SMILES
Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@H]([C@H](O)c2ccc3c(c2)CC3)[C@@H](O)[C@H]1O
Aliases
BDBM584232 (preferred) US11524962, Example 36 (source_name) BDBM584232 (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:BDBM584232 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM584232 Open - 10.7270/Q2N58R7H
PubChem CID162505647 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@H]([C@H](O)c2ccc3c(c2)CC3)[C@@H](O)[C@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029266/BDB029266.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029266/BDB029266.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029266/BDB029266.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029266/BDB029266.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029266/BDB029266.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM584232 IC50 11 nM High DOI: 10.7270/Q2N58R7H 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM584232 IC50 20 nM High DOI: 10.7270/Q2N58R7H 1