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BDBM343832

E3L015092
Internal ID: BDB015092
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB015092/BDB015092.sdf
Basic Properties
Compound ID
E3L015092
Internal ID
BDB015092
Molecular formula
C29H32N2O4
Molecular weight
472.585000
Exact mass
472.236208
XLogP
3.6240
TPSA
62.2400
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
JKTHKTFPQTWFNL-UHFFFAOYSA-N
SMILES
O=C(c1cccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)c1)N1CCOCC1
Aliases
BDBM343832 (preferred) (3'-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropoxy)-[1,1'-biphenyl]-3-yl)(morpholino)methanone (source_name) BDBM343832 (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:BDBM343832 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343832 Open - 10.7270/Q26975QQ
PubChem CID86729261 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)c1)N1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015092/BDB015092.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015092/BDB015092.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015092/BDB015092.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015092/BDB015092.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015092/BDB015092.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343832 IC50 550 nM Moderate DOI: 10.7270/Q26975QQ 1