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US10428104, Example 85

E3L017523
Internal ID: BDB017523
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB017523/BDB017523.sdf
Basic Properties
Compound ID
E3L017523
Internal ID
BDB017523
Molecular formula
C17H16F2N4O4
Molecular weight
378.335000
Exact mass
378.113961
XLogP
0.6445
TPSA
126.6500
HBA / HBD
7 / 4
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 1.00000000 nM
1 activity record(s) imported
InChIKey
YDGIDMHKHFFVPX-QFRSUPTLSA-N
SMILES
Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(F)c(F)c2)[C@@H](O)[C@H]1O
Aliases
BDBM415554 (preferred) US10428104, Example 85 (source_name) BDBM415554 (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:BDBM415554 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM415554 Open - 10.1016/j.bmcl.2019.03.042 PMID: 30956011
PubChem CID122482704 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(F)c(F)c2)[C@@H](O)[C@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017523/BDB017523.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017523/BDB017523.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017523/BDB017523.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017523/BDB017523.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017523/BDB017523.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM415554 IC50 1 nM Very high DOI: 10.1016/j.bmcl.2019.03.042
PMID: 30956011 		1