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BDBM343737

E3L014999
Internal ID: BDB014999
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB014999/BDB014999.sdf
Basic Properties
Compound ID
E3L014999
Internal ID
BDB014999
Molecular formula
C33H36N4O3
Molecular weight
536.676000
Exact mass
536.278741
XLogP
4.6324
TPSA
70.8300
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
VLNLTELGECZHME-UHFFFAOYSA-N
SMILES
O=C(c1ccc(Cn2nccc2-c2ccc(OCC(O)CN3CCc4ccccc4C3)cc2)cc1)N1CCCC1
Aliases
BDBM343737 (preferred) (4-((5-(4-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropoxy)phenyl)-1H-pyrazol-1-yl)methyl)phenyl)(pyrrolidin-1-yl)methanone (source_name) BDBM343737 (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:BDBM343737 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343737 Open - 10.7270/Q26975QQ
PubChem CID90242099 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(Cn2nccc2-c2ccc(OCC(O)CN3CCc4ccccc4C3)cc2)cc1)N1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014999/BDB014999.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014999/BDB014999.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014999/BDB014999.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014999/BDB014999.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014999/BDB014999.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343737 IC50 550 nM Moderate DOI: 10.7270/Q26975QQ 1