< Back to small molecule database

BDBM50572965

E3L061018
Internal ID: BDB061018
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB061018/BDB061018.sdf
Basic Properties
Compound ID
E3L061018
Internal ID
BDB061018
Molecular formula
C19H23Cl2N5O4S
Molecular weight
488.397000
Exact mass
487.084781
XLogP
1.8234
TPSA
104.6100
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 5400.00000000 nM
1 activity record(s) imported
InChIKey
HMSYSGKNOIHRNA-UHFFFAOYSA-N
SMILES
Cc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)N1CCCN(C)CC1
Aliases
BDBM50572965 (preferred) 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[4-methyl-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]acetamide (source_name) BDBM50572965 (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:BDBM50572965 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50572965 Open - 10.1021/acs.jmedchem.1c00507 PMID: 34342224
PubChem CID162728014 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)N1CCCN(C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061018/BDB061018.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061018/BDB061018.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061018/BDB061018.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061018/BDB061018.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061018/BDB061018.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50572965 IC50 5400 nM Low DOI: 10.1021/acs.jmedchem.1c00507
PMID: 34342224 		1