< Back to small molecule database

BDBM179388

E3L007780
Internal ID: BDB007780
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB007780/BDB007780.sdf
Basic Properties
Compound ID
E3L007780
Internal ID
BDB007780
Molecular formula
C24H31N3O4
Molecular weight
425.529000
Exact mass
425.231456
XLogP
2.0968
TPSA
83.9200
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
FCHLMGCBZNLHMU-FQEVSTJZSA-N
SMILES
Cc1cnc(OC2CCOCC2)cc1C(=O)NC[C@H](O)CN1CCc2ccccc2C1
Aliases
BDBM179388 (preferred) N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(oxan-4-yloxy)pyridine-4-carboxamide (source_name) BDBM179388 (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:BDBM179388 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM179388 Open - 10.7270/Q2RN3B7D
PubChem CID117683220 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc(OC2CCOCC2)cc1C(=O)NC[C@H](O)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007780/BDB007780.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007780/BDB007780.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007780/BDB007780.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007780/BDB007780.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007780/BDB007780.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM179388 IC50 550 nM Moderate DOI: 10.7270/Q2RN3B7D 1