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BDBM177735

E3L007627
Internal ID: BDB007627
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB007627/BDB007627.sdf
Basic Properties
Compound ID
E3L007627
Internal ID
BDB007627
Molecular formula
C26H35N3O3
Molecular weight
437.584000
Exact mass
437.267842
XLogP
3.2035
TPSA
73.8300
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
AOFKSLGUQBMFTJ-HXWRGNAGSA-N
SMILES
CC1CC(Nc2cccc(C(=O)NC[C@@H](O)CN3CCc4ccccc4C3)c2)CC(C)O1
Aliases
BDBM177735 (preferred) N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(2,6-dimethyloxan-4-yl)amino]benzamide (source_name) BDBM177735 (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:BDBM177735 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM177735 Open - 10.7270/Q2RN3B7D
PubChem CID117685709 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CC(Nc2cccc(C(=O)NC[C@@H](O)CN3CCc4ccccc4C3)c2)CC(C)O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007627/BDB007627.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007627/BDB007627.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007627/BDB007627.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007627/BDB007627.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007627/BDB007627.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM177735 IC50 <100 nM High DOI: 10.7270/Q2RN3B7D 1