< Back to small molecule database

BDBM179191

E3L007726
Internal ID: BDB007726
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB007726/BDB007726.sdf
Basic Properties
Compound ID
E3L007726
Internal ID
BDB007726
Molecular formula
C25H33N5O3
Molecular weight
451.571000
Exact mass
451.258340
XLogP
1.6534
TPSA
97.8000
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
NQPJRXPUBKLFQV-QHCPKHFHSA-N
SMILES
CC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1
Aliases
BDBM179191 (preferred) (S)-2-((1-acetylpiperidin-4-yl)amino)-N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)isonicotinamide (source_name) BDBM179191 (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:BDBM179191 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM179191 Open - 10.7270/Q2RN3B7D
PubChem CID90240954 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007726/BDB007726.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007726/BDB007726.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007726/BDB007726.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007726/BDB007726.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007726/BDB007726.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM179191 IC50 <100 nM High DOI: 10.7270/Q2RN3B7D 1