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BDBM595596

E3L029557
Internal ID: BDB029557
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB029557/BDB029557.sdf
Basic Properties
Compound ID
E3L029557
Internal ID
BDB029557
Molecular formula
C25H28N4O2
Molecular weight
416.525000
Exact mass
416.221226
XLogP
2.5046
TPSA
61.6000
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 578.00000000 nM
1 activity record(s) imported
InChIKey
QJLXQXIXZUCTKR-QHCPKHFHSA-N
SMILES
Cn1cc(-c2ccc3c(c2)C(=O)N(C[C@@H](O)CN2CCc4ccccc4C2)CC3)cn1
Aliases
BDBM595596 (preferred) 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinolin-1-one (source_name) BDBM595596 (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:BDBM595596 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM595596 Open - 10.7270/Q28K7F1F
PubChem CID139467871 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2ccc3c(c2)C(=O)N(C[C@@H](O)CN2CCc4ccccc4C2)CC3)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029557/BDB029557.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029557/BDB029557.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029557/BDB029557.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029557/BDB029557.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029557/BDB029557.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM595596 IC50 578 nM Moderate DOI: 10.7270/Q28K7F1F 1