< Back to small molecule database

BDBM176912

E3L007544
Internal ID: BDB007544
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB007544/BDB007544.sdf
Basic Properties
Compound ID
E3L007544
Internal ID
BDB007544
Molecular formula
C24H31N3O3
Molecular weight
409.530000
Exact mass
409.236542
XLogP
2.4265
TPSA
73.8300
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
YVFPMHBZLWDDCA-UHFFFAOYSA-N
SMILES
O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc(NC2CCOCC2)cc1
Aliases
BDBM176912 (preferred) N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(oxan-4-ylamino)benzamide (source_name) BDBM176912 (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:BDBM176912 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM176912 Open - 10.7270/Q2RN3B7D
PubChem CID117683119 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc(NC2CCOCC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007544/BDB007544.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007544/BDB007544.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007544/BDB007544.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007544/BDB007544.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007544/BDB007544.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM176912 IC50 <100 nM High DOI: 10.7270/Q2RN3B7D 1