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BDBM50572964

E3L061017
Internal ID: BDB061017
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB061017/BDB061017.sdf
Basic Properties
Compound ID
E3L061017
Internal ID
BDB061017
Molecular formula
C19H22Cl2N4O4S
Molecular weight
473.382000
Exact mass
472.073882
XLogP
3.0619
TPSA
101.3700
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 4000.00000000 nM
2 activity record(s) imported
InChIKey
PDBOMFKGPSNJPR-UHFFFAOYSA-N
SMILES
Cc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)N1CCCCCC1
Aliases
BDBM50572964 (preferred) N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(4,5-dichloro-6-oxopyridazin-1-yl)acetamide (source_name) BDBM50572964 (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:BDBM50572964 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50572964 Open - 10.1021/acs.jmedchem.1c00507 PMID: 34342224
PubChem CID4798854 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)N1CCCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061017/BDB061017.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061017/BDB061017.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061017/BDB061017.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061017/BDB061017.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061017/BDB061017.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50572964 IC50 12400 nM Low DOI: 10.1021/acs.jmedchem.1c00507
PMID: 34342224 		1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50572964 IC50 4000 nM Low DOI: 10.1021/acs.jmedchem.1c00507
PMID: 34342224 		1