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BDBM595588

E3L029549
Internal ID: BDB029549
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB029549/BDB029549.sdf
Basic Properties
Compound ID
E3L029549
Internal ID
BDB029549
Molecular formula
C25H31N3O2
Molecular weight
405.542000
Exact mass
405.241627
XLogP
3.0685
TPSA
55.8100
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 236.00000000 nM
1 activity record(s) imported
InChIKey
YKGLJLFYBCOAON-UHFFFAOYSA-N
SMILES
O=C1c2cc(NC3CCC3)ccc2CCN1CC(O)CN1CCc2ccccc2C1
Aliases
BDBM595588 (preferred) 7-(cyclobutylamino)-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydroisoquinolin-1-one (source_name) BDBM595588 (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:BDBM595588 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM595588 Open - 10.7270/Q28K7F1F
PubChem CID139467612 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2cc(NC3CCC3)ccc2CCN1CC(O)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029549/BDB029549.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029549/BDB029549.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029549/BDB029549.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029549/BDB029549.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029549/BDB029549.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM595588 IC50 236 nM Moderate DOI: 10.7270/Q28K7F1F 1