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BDBM50572987

E3L061040
Internal ID: BDB061040
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB061040/BDB061040.sdf
Basic Properties
Compound ID
E3L061040
Internal ID
BDB061040
Molecular formula
C21H22FN5O4S
Molecular weight
459.503000
Exact mass
459.137653
XLogP
1.5539
TPSA
123.0500
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 72100.00000000 nM
1 activity record(s) imported
InChIKey
LZWNAMDDHSMCBZ-UHFFFAOYSA-N
SMILES
Cc1ccc(NC(=O)Cn2ncc(F)c(C)c2=O)cc1S(=O)(=O)NCCc1ccccn1
Aliases
BDBM50572987 (preferred) 2-(4-fluoro-5-methyl-6-oxopyridazin-1-yl)-N-[4-methyl-3-(2-pyridin-2-ylethylsulfamoyl)phenyl]acetamide (source_name) BDBM50572987 (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:BDBM50572987 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50572987 Open - 10.1021/acs.jmedchem.1c00507 PMID: 34342224
PubChem CID162727850 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(NC(=O)Cn2ncc(F)c(C)c2=O)cc1S(=O)(=O)NCCc1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061040/BDB061040.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061040/BDB061040.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061040/BDB061040.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061040/BDB061040.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061040/BDB061040.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50572987 IC50 72100 nM Low DOI: 10.1021/acs.jmedchem.1c00507
PMID: 34342224 		1