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BDBM179384

E3L007776
Internal ID: BDB007776
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB007776/BDB007776.sdf
Basic Properties
Compound ID
E3L007776
Internal ID
BDB007776
Molecular formula
C19H21N5O2
Molecular weight
351.410000
Exact mass
351.169525
XLogP
1.1069
TPSA
94.1400
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
DBRBSEWSMSOEQM-INIZCTEOSA-N
SMILES
O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccc2[nH]nnc2c1
Aliases
BDBM179384 (preferred) N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2H-benzotriazole-5-carboxamide (source_name) BDBM179384 (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:BDBM179384 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM179384 Open - 10.7270/Q2RN3B7D
PubChem CID117683218 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)c1ccc2[nH]nnc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007776/BDB007776.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007776/BDB007776.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007776/BDB007776.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007776/BDB007776.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007776/BDB007776.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM179384 IC50 550 nM Moderate DOI: 10.7270/Q2RN3B7D 1