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BDBM179417

E3L007798
Internal ID: BDB007798
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB007798/BDB007798.sdf
Basic Properties
Compound ID
E3L007798
Internal ID
BDB007798
Molecular formula
C22H27N3O3
Molecular weight
381.476000
Exact mass
381.205242
XLogP
1.8993
TPSA
84.8300
HBA / HBD
5 / 4
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
KCURXJGMKPRBSY-SFHVURJKSA-N
SMILES
O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccc2c(c1O)NCCC2
Aliases
BDBM179417 (preferred) N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-8-hydroxy-1,2,3,4-tetrahydroquinoline-7-carboxamide (source_name) BDBM179417 (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:BDBM179417 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM179417 Open - 10.7270/Q2RN3B7D
PubChem CID117685874 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccc2c(c1O)NCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007798/BDB007798.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007798/BDB007798.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007798/BDB007798.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007798/BDB007798.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007798/BDB007798.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM179417 IC50 5500 nM Low DOI: 10.7270/Q2RN3B7D 1