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Negative control for MS4322

E3L060586
Internal ID: BDB060586
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB060586/BDB060586.sdf
Basic Properties
Compound ID
E3L060586
Internal ID
BDB060586
Molecular formula
C55H76N10O12S
Molecular weight
1101.338000
Exact mass
1100.536489
XLogP
2.1333
TPSA
268.4700
HBA / HBD
18 / 6
Rotatable bonds
29
Heavy atoms / rings
78 / 7
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
XUJMNOQMXWVXQE-KPPAQSJOSA-N
SMILES
Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCC(=O)N2CC(Nc3cc(C(=O)NC[C@H](O)CN4CCc5ccccc5C4)ncn3)C2)C(C)(C)C)cc1
Aliases
BDBM50560742 (preferred) Negative control for MS4322 (source_name) BDBM50560742 (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:BDBM50560742 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50560742 Open - 10.1021/acs.jmedchem.0c01111 PMID: 32787082
PubChem CID162659848 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCC(=O)N2CC(Nc3cc(C(=O)NC[C@H](O)CN4CCc5ccccc5C4)ncn3)C2)C(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060586/BDB060586.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060586/BDB060586.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060586/BDB060586.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060586/BDB060586.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060586/BDB060586.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50560742 IC50 12 nM High DOI: 10.1021/acs.jmedchem.0c01111
PMID: 32787082 		1