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BDBM177723

E3L007617
Internal ID: BDB007617
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB007617/BDB007617.sdf
Basic Properties
Compound ID
E3L007617
Internal ID
BDB007617
Molecular formula
C25H34N4O4S
Molecular weight
486.638000
Exact mass
486.230077
XLogP
1.6715
TPSA
101.9800
HBA / HBD
6 / 3
Rotatable bonds
8
Heavy atoms / rings
34 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
VMFHLMRQWDVQAQ-UHFFFAOYSA-N
SMILES
CS(=O)(=O)N1CCC(Nc2ccc(C(=O)NCC(O)CN3CCc4ccccc4C3)cc2)CC1
Aliases
BDBM177723 (preferred) N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide (source_name) BDBM177723 (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:BDBM177723 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM177723 Open - 10.7270/Q2RN3B7D
PubChem CID117683148 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)N1CCC(Nc2ccc(C(=O)NCC(O)CN3CCc4ccccc4C3)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007617/BDB007617.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007617/BDB007617.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007617/BDB007617.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007617/BDB007617.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007617/BDB007617.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM177723 IC50 <100 nM High DOI: 10.7270/Q2RN3B7D 1