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BDBM50529894

E3L059484
Internal ID: BDB059484
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB059484/BDB059484.sdf
Basic Properties
Compound ID
E3L059484
Internal ID
BDB059484
Molecular formula
C28H28N4O3S
Molecular weight
500.624000
Exact mass
500.188212
XLogP
2.9673
TPSA
96.6700
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 25.00000000 nM
2 activity record(s) imported
InChIKey
XJCOFPCGWXCTBT-UHFFFAOYSA-N
SMILES
N#Cc1ccc(C(=O)N2CCc3sc(C(=O)NCC(O)CN4CCc5ccccc5C4)cc3C2)cc1
Aliases
BDBM50529894 (preferred) 5-(4-cyanobenzoyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide (source_name) BDBM50529894 (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:BDBM50529894 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50529894 Open - 10.1016/j.ejmech.2018.12.065 PMID: 30605830
PubChem CID155537930 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(C(=O)N2CCc3sc(C(=O)NCC(O)CN4CCc5ccccc5C4)cc3C2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059484/BDB059484.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059484/BDB059484.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059484/BDB059484.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059484/BDB059484.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059484/BDB059484.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50529894 IC50 25 nM High DOI: 10.1016/j.ejmech.2018.12.065
PMID: 30605830 		2 source records