< Back to small molecule database

BDBM50529890

E3L059480
Internal ID: BDB059480
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB059480/BDB059480.sdf
Basic Properties
Compound ID
E3L059480
Internal ID
BDB059480
Molecular formula
C27H28BrN3O3S
Molecular weight
554.510000
Exact mass
553.103475
XLogP
3.8581
TPSA
72.8800
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 18.00000000 nM
2 activity record(s) imported
InChIKey
ZIDCEAFVRIDUJO-UHFFFAOYSA-N
SMILES
O=C(NCC(O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(C(=O)c1ccc(Br)cc1)C2
Aliases
BDBM50529890 (preferred) 5-(4-bromobenzoyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide (source_name) BDBM50529890 (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:BDBM50529890 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50529890 Open - 10.1016/j.ejmech.2018.12.065 PMID: 30605830
PubChem CID155534884 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCC(O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(C(=O)c1ccc(Br)cc1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059480/BDB059480.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059480/BDB059480.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059480/BDB059480.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059480/BDB059480.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059480/BDB059480.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50529890 IC50 18 nM High DOI: 10.1016/j.ejmech.2018.12.065
PMID: 30605830 		2 source records