< Back to small molecule database

BDBM336983

E3L014435
Internal ID: BDB014435
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB014435/BDB014435.sdf
Basic Properties
Compound ID
E3L014435
Internal ID
BDB014435
Molecular formula
C21H25N3O4
Molecular weight
383.448000
Exact mass
383.184506
XLogP
0.6997
TPSA
104.8900
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
YKDNQGGKUMMYTM-UHFFFAOYSA-N
SMILES
NC(=O)c1ccccc1OCC(=O)NCC(O)CN1CCc2ccccc2C1
Aliases
BDBM336983 (preferred) 2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]benzamide (source_name) BDBM336983 (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:BDBM336983 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM336983 Open - 10.7270/Q2J1058K
PubChem CID117835363 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1ccccc1OCC(=O)NCC(O)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014435/BDB014435.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014435/BDB014435.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014435/BDB014435.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014435/BDB014435.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014435/BDB014435.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM336983 IC50 550 nM Moderate DOI: 10.7270/Q2J1058K 1