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BDBM179245

E3L007758
Internal ID: BDB007758
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB007758/BDB007758.sdf
Basic Properties
Compound ID
E3L007758
Internal ID
BDB007758
Molecular formula
C23H31N5O5S
Molecular weight
489.598000
Exact mass
489.204590
XLogP
0.4284
TPSA
124.9600
HBA / HBD
8 / 2
Rotatable bonds
8
Heavy atoms / rings
34 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
UFEPMLAGIPOIHN-IBGZPJMESA-N
SMILES
CS(=O)(=O)N1CCC(Oc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1
Aliases
BDBM179245 (preferred) N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidine-4-carboxamide (source_name) BDBM179245 (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:BDBM179245 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM179245 Open - 10.7270/Q2RN3B7D
PubChem CID117683211 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)N1CCC(Oc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007758/BDB007758.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007758/BDB007758.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007758/BDB007758.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007758/BDB007758.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007758/BDB007758.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM179245 IC50 <100 nM High DOI: 10.7270/Q2RN3B7D 1