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BDBM179237

E3L007755
Internal ID: BDB007755
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB007755/BDB007755.sdf
Basic Properties
Compound ID
E3L007755
Internal ID
BDB007755
Molecular formula
C21H28N6O4S
Molecular weight
460.560000
Exact mass
460.189274
XLogP
-0.3187
TPSA
127.7600
HBA / HBD
8 / 3
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
HTSBMEIQACANKX-SFHVURJKSA-N
SMILES
CS(=O)(=O)N1CC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1
Aliases
BDBM179237 (preferred) N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylsulfonylazetidin-3-yl)amino]pyrimidine-4-carboxamide (source_name) BDBM179237 (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:BDBM179237 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM179237 Open - 10.7270/Q2RN3B7D
PubChem CID117685735 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)N1CC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007755/BDB007755.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007755/BDB007755.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007755/BDB007755.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007755/BDB007755.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007755/BDB007755.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM179237 IC50 <100 nM High DOI: 10.7270/Q2RN3B7D 1