< Back to small molecule database

BDBM176888

E3L007532
Internal ID: BDB007532
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB007532/BDB007532.sdf
Basic Properties
Compound ID
E3L007532
Internal ID
BDB007532
Molecular formula
C23H30N4O3
Molecular weight
410.518000
Exact mass
410.231791
XLogP
1.8215
TPSA
86.7200
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
MVOMESMDZUIQCE-UHFFFAOYSA-N
SMILES
O=C(NCC(O)CN1CCc2ccccc2C1)c1cncc(NC2CCOCC2)c1
Aliases
BDBM176888 (preferred) N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-5-((tetrahydro-2H-pyran-4-yl)amino)nicotinamide (source_name) BDBM176888 (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:BDBM176888 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM176888 Open - 10.7270/Q2RN3B7D
PubChem CID76901356 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCC(O)CN1CCc2ccccc2C1)c1cncc(NC2CCOCC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007532/BDB007532.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007532/BDB007532.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007532/BDB007532.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007532/BDB007532.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007532/BDB007532.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM176888 IC50 <100 nM High DOI: 10.7270/Q2RN3B7D 1