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BDBM50529920

E3L059510
Internal ID: BDB059510
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB059510/BDB059510.sdf
Basic Properties
Compound ID
E3L059510
Internal ID
BDB059510
Molecular formula
C30H33N3O4
Molecular weight
499.611000
Exact mass
499.247107
XLogP
3.0427
TPSA
82.1100
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 33.00000000 nM
2 activity record(s) imported
InChIKey
HTFHGNJHNIVONH-HHHXNRCGSA-N
SMILES
COc1ccc(C(=O)N2CCc3cc(C(=O)NC[C@@H](O)CN4CCc5ccccc5C4)ccc3C2)cc1
Aliases
BDBM50529920 (preferred) N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide (source_name) BDBM50529920 (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:BDBM50529920 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50529920 Open - 10.1016/j.ejmech.2018.12.065 PMID: 30605830
PubChem CID155516958 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)N2CCc3cc(C(=O)NC[C@@H](O)CN4CCc5ccccc5C4)ccc3C2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059510/BDB059510.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059510/BDB059510.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059510/BDB059510.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059510/BDB059510.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059510/BDB059510.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50529920 IC50 33 nM High DOI: 10.1016/j.ejmech.2018.12.065
PMID: 30605830 		2 source records