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BDBM50572985

E3L061038
Internal ID: BDB061038
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB061038/BDB061038.sdf
Basic Properties
Compound ID
E3L061038
Internal ID
BDB061038
Molecular formula
C22H24ClN5O4S
Molecular weight
489.985000
Exact mass
489.123753
XLogP
2.6292
TPSA
123.0500
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
33 / 3
Activity summary
IC50 > 200000.00000000 nM
1 activity record(s) imported
InChIKey
ROOZYQZDHLDKPI-UHFFFAOYSA-N
SMILES
Cc1ccc(NC(=O)C(C)n2ncc(Cl)c(C)c2=O)cc1S(=O)(=O)NCCc1ccccn1
Aliases
BDBM50572985 (preferred) 2-(4-chloro-5-methyl-6-oxopyridazin-1-yl)-N-[4-methyl-3-(2-pyridin-2-ylethylsulfamoyl)phenyl]propanamide (source_name) BDBM50572985 (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:BDBM50572985 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50572985 Open - 10.1021/acs.jmedchem.1c00507 PMID: 34342224
PubChem CID162728136 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(NC(=O)C(C)n2ncc(Cl)c(C)c2=O)cc1S(=O)(=O)NCCc1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061038/BDB061038.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061038/BDB061038.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061038/BDB061038.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061038/BDB061038.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061038/BDB061038.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50572985 IC50 >200000 nM Low DOI: 10.1021/acs.jmedchem.1c00507
PMID: 34342224 		1