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BDBM177921

E3L007639
Internal ID: BDB007639
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB007639/BDB007639.sdf
Basic Properties
Compound ID
E3L007639
Internal ID
BDB007639
Molecular formula
C28H38N4O4
Molecular weight
494.636000
Exact mass
494.289306
XLogP
1.5163
TPSA
85.3500
HBA / HBD
7 / 2
Rotatable bonds
10
Heavy atoms / rings
36 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
SPPGVGRKFVNAJO-UHFFFAOYSA-N
SMILES
CCOC(=O)CN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1
Aliases
BDBM177921 (preferred) ethyl 2-[4-[[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl]methyl]piperazin-1-yl]acetate (source_name) BDBM177921 (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:BDBM177921 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM177921 Open - 10.7270/Q2RN3B7D
PubChem CID117683158 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)CN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007639/BDB007639.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007639/BDB007639.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007639/BDB007639.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007639/BDB007639.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007639/BDB007639.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM177921 IC50 <100 nM High DOI: 10.7270/Q2RN3B7D 1