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BDBM179385

E3L007777
Internal ID: BDB007777
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB007777/BDB007777.sdf
Basic Properties
Compound ID
E3L007777
Internal ID
BDB007777
Molecular formula
C22H28N4O3
Molecular weight
396.491000
Exact mass
396.216141
XLogP
1.4314
TPSA
86.7200
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
29 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
SSPIXXLHAMIIEQ-ANYOKISRSA-N
SMILES
O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(NC2CCOC2)c1
Aliases
BDBM179385 (preferred) N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxolan-3-ylamino)pyridine-4-carboxamide (source_name) BDBM179385 (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:BDBM179385 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM179385 Open - 10.7270/Q2RN3B7D
PubChem CID117685889 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)c1ccnc(NC2CCOC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007777/BDB007777.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007777/BDB007777.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007777/BDB007777.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007777/BDB007777.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007777/BDB007777.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM179385 IC50 <100 nM High DOI: 10.7270/Q2RN3B7D 1