< Back to small molecule database

BDBM337143

E3L014595
Internal ID: BDB014595
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB014595/BDB014595.sdf
Basic Properties
Compound ID
E3L014595
Internal ID
BDB014595
Molecular formula
C26H31N5O4
Molecular weight
477.565000
Exact mass
477.237604
XLogP
1.2964
TPSA
119.5800
HBA / HBD
6 / 4
Rotatable bonds
11
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
NLZSLZGNQYLKPR-HSZRJFAPSA-N
SMILES
O=C(COc1cccc(C(=O)NCCc2c[nH]cn2)c1)NC[C@@H](O)CN1CCc2ccccc2C1
Aliases
BDBM337143 (preferred) 3-[2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide (source_name) BDBM337143 (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:BDBM337143 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM337143 Open - 10.7270/Q2J1058K
PubChem CID90328862 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(COc1cccc(C(=O)NCCc2c[nH]cn2)c1)NC[C@@H](O)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014595/BDB014595.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014595/BDB014595.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014595/BDB014595.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014595/BDB014595.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014595/BDB014595.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM337143 IC50 550 nM Moderate DOI: 10.7270/Q2J1058K 1