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BDBM595598

E3L029559
Internal ID: BDB029559
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB029559/BDB029559.sdf
Basic Properties
Compound ID
E3L029559
Internal ID
BDB029559
Molecular formula
C26H33N3O3
Molecular weight
435.568000
Exact mass
435.252192
XLogP
2.6499
TPSA
65.0400
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 217.00000000 nM
1 activity record(s) imported
InChIKey
XALOKIXIPXOZKP-UHFFFAOYSA-N
SMILES
CC1(C)CN(CC(O)CN2CCc3ccccc3C2)C(=O)c2cc(NC3COC3)ccc21
Aliases
BDBM595598 (preferred) 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4,4-dimethyl-7-(oxetan-3-ylamino)-3H-isoquinolin-1-one (source_name) BDBM595598 (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:BDBM595598 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM595598 Open - 10.7270/Q28K7F1F
PubChem CID139467797 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CN(CC(O)CN2CCc3ccccc3C2)C(=O)c2cc(NC3COC3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029559/BDB029559.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029559/BDB029559.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029559/BDB029559.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029559/BDB029559.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029559/BDB029559.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM595598 IC50 217 nM Moderate DOI: 10.7270/Q28K7F1F 1