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BDBM50529905

E3L059495
Internal ID: BDB059495
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB059495/BDB059495.sdf
Basic Properties
Compound ID
E3L059495
Internal ID
BDB059495
Molecular formula
C21H28N4O2
Molecular weight
368.481000
Exact mass
368.221226
XLogP
1.1516
TPSA
71.6000
HBA / HBD
4 / 3
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 1900.00000000 nM
2 activity record(s) imported
InChIKey
SFZSRTCMIJIROH-UHFFFAOYSA-N
SMILES
CN1CCc2[nH]c(C(=O)NCC(O)CN3CCc4ccccc4C3)cc2C1
Aliases
BDBM50529905 (preferred) N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-2-carboxamide (source_name) BDBM50529905 (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:BDBM50529905 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50529905 Open - 10.1016/j.ejmech.2018.12.065 PMID: 30605830
PubChem CID146840285 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCc2[nH]c(C(=O)NCC(O)CN3CCc4ccccc4C3)cc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059495/BDB059495.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059495/BDB059495.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059495/BDB059495.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059495/BDB059495.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059495/BDB059495.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50529905 IC50 1900 nM Low DOI: 10.1016/j.ejmech.2018.12.065
PMID: 30605830 		2 source records