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BDBM337008

E3L014460
Internal ID: BDB014460
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB014460/BDB014460.sdf
Basic Properties
Compound ID
E3L014460
Internal ID
BDB014460
Molecular formula
C24H28N4O2
Molecular weight
404.514000
Exact mass
404.221226
XLogP
2.1650
TPSA
70.3900
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
ZLHFCNLRSIEFQJ-UHFFFAOYSA-N
SMILES
Cn1nccc1-c1cccc(CC(=O)NCC(O)CN2CCc3ccccc3C2)c1
Aliases
BDBM337008 (preferred) N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-2-(3-(1-methyl-1H-pyrazol-5-yl)phenyl)acetamide (source_name) BDBM337008 (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:BDBM337008 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM337008 Open - 10.7270/Q2J1058K
PubChem CID90241691 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nccc1-c1cccc(CC(=O)NCC(O)CN2CCc3ccccc3C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014460/BDB014460.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014460/BDB014460.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014460/BDB014460.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014460/BDB014460.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014460/BDB014460.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM337008 IC50 550 nM Moderate DOI: 10.7270/Q2J1058K 1