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BDBM179180

E3L007717
Internal ID: BDB007717
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB007717/BDB007717.sdf
Basic Properties
Compound ID
E3L007717
Internal ID
BDB007717
Molecular formula
C21H22N4O2
Molecular weight
362.433000
Exact mass
362.174276
XLogP
1.7788
TPSA
78.3500
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
DOAAIHBTBIGNLB-KRWDZBQOSA-N
SMILES
O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cnc2ccccc2n1
Aliases
BDBM179180 (preferred) N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoxaline-2-carboxamide (source_name) BDBM179180 (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:BDBM179180 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM179180 Open - 10.7270/Q2RN3B7D
PubChem CID117683187 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)c1cnc2ccccc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007717/BDB007717.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007717/BDB007717.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007717/BDB007717.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007717/BDB007717.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007717/BDB007717.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM179180 IC50 <100 nM High DOI: 10.7270/Q2RN3B7D 1