< Back to small molecule database

BDBM179423

E3L007799
Internal ID: BDB007799
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB007799/BDB007799.sdf
Basic Properties
Compound ID
E3L007799
Internal ID
BDB007799
Molecular formula
C27H37N3O4
Molecular weight
467.610000
Exact mass
467.278407
XLogP
2.3252
TPSA
74.2700
HBA / HBD
6 / 2
Rotatable bonds
10
Heavy atoms / rings
34 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
BJYFWDRSRHDQJX-DEOSSOPVSA-N
SMILES
COCCN1CCC(Oc2ccc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)cc2)CC1
Aliases
BDBM179423 (preferred) N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2-methoxyethyl)piperidin-4-yl]oxybenzamide (source_name) BDBM179423 (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:BDBM179423 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM179423 Open - 10.7270/Q2RN3B7D
PubChem CID117683233 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCN1CCC(Oc2ccc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007799/BDB007799.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007799/BDB007799.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007799/BDB007799.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007799/BDB007799.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007799/BDB007799.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM179423 IC50 <100 nM High DOI: 10.7270/Q2RN3B7D 1