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BDBM177953

E3L007653
Internal ID: BDB007653
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB007653/BDB007653.sdf
Basic Properties
Compound ID
E3L007653
Internal ID
BDB007653
Molecular formula
C23H29N3O4S
Molecular weight
443.569000
Exact mass
443.187877
XLogP
1.0704
TPSA
89.9500
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
PMWYDRDVELNXKQ-UHFFFAOYSA-N
SMILES
O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc(N2CCS(=O)(=O)CC2)cc1
Aliases
BDBM177953 (preferred) N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)benzamide (source_name) BDBM177953 (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:BDBM177953 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM177953 Open - 10.7270/Q2RN3B7D
PubChem CID117683167 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc(N2CCS(=O)(=O)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007653/BDB007653.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007653/BDB007653.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007653/BDB007653.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007653/BDB007653.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007653/BDB007653.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM177953 IC50 <100 nM High DOI: 10.7270/Q2RN3B7D 1