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US11524962, Example 38

E3L029268
Internal ID: BDB029268
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB029268/BDB029268.sdf
Basic Properties
Compound ID
E3L029268
Internal ID
BDB029268
Molecular formula
C20H19F3N4O4
Molecular weight
436.390000
Exact mass
436.135840
XLogP
1.4837
TPSA
126.6500
HBA / HBD
7 / 4
Rotatable bonds
3
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 221.00000000 nM
2 activity record(s) imported
InChIKey
GRRAIVSUGDFWHW-PPLBCVRQSA-N
SMILES
Nc1ncnc2c1c(C(F)(F)F)cn2[C@@H]1O[C@H]([C@H](O)c2ccc3c(c2)CC3)[C@@H](O)[C@H]1O
Aliases
BDBM584234 (preferred) US11524962, Example 38 (source_name) BDBM584234 (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:BDBM584234 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM584234 Open - 10.7270/Q2N58R7H
PubChem CID162505656 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnc2c1c(C(F)(F)F)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/BDB029268/BDB029268.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029268/BDB029268.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029268/BDB029268.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029268/BDB029268.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029268/BDB029268.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM584234 IC50 368 nM Moderate DOI: 10.7270/Q2N58R7H 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM584234 IC50 221 nM Moderate DOI: 10.7270/Q2N58R7H 1