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BDBM337213

E3L014663
Internal ID: BDB014663
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB014663/BDB014663.sdf
Basic Properties
Compound ID
E3L014663
Internal ID
BDB014663
Molecular formula
C27H40N4O5S
Molecular weight
532.707000
Exact mass
532.271941
XLogP
1.5615
TPSA
102.4200
HBA / HBD
7 / 2
Rotatable bonds
13
Heavy atoms / rings
37 / 3
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
VNFGSCAHZMJZJP-XMMPIXPASA-N
SMILES
CC(C)N(C)CCN(C)S(=O)(=O)c1ccccc1OCC(=O)NC[C@@H](O)CN1CCc2ccccc2C1
Aliases
BDBM337213 (preferred) N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl-[2-[methyl(propan-2-yl)amino]ethyl]sulfamoyl]phenoxy]acetamide (source_name) BDBM337213 (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:BDBM337213 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM337213 Open - 10.7270/Q2J1058K
PubChem CID118547132 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N(C)CCN(C)S(=O)(=O)c1ccccc1OCC(=O)NC[C@@H](O)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014663/BDB014663.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014663/BDB014663.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014663/BDB014663.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014663/BDB014663.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014663/BDB014663.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM337213 IC50 <100 nM High DOI: 10.7270/Q2J1058K 1