< Back to small molecule database

BDBM179391

E3L007783
Internal ID: BDB007783
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB007783/BDB007783.sdf
Basic Properties
Compound ID
E3L007783
Internal ID
BDB007783
Molecular formula
C22H31N5O3
Molecular weight
413.522000
Exact mass
413.242690
XLogP
1.1600
TPSA
91.6500
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
XOQLQXAKDKVSLI-UHFFFAOYSA-N
SMILES
Cn1nc(C(=O)NCC(O)CN2CCc3ccccc3C2)cc1NC1CCOCC1
Aliases
BDBM179391 (preferred) N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methyl-5-(oxan-4-ylamino)pyrazole-3-carboxamide (source_name) BDBM179391 (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:BDBM179391 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM179391 Open - 10.7270/Q2RN3B7D
PubChem CID117683223 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nc(C(=O)NCC(O)CN2CCc3ccccc3C2)cc1NC1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007783/BDB007783.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007783/BDB007783.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007783/BDB007783.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007783/BDB007783.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007783/BDB007783.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM179391 IC50 550 nM Moderate DOI: 10.7270/Q2RN3B7D 1