< Back to small molecule database

BDBM50529888

E3L059478
Internal ID: BDB059478
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB059478/BDB059478.sdf
Basic Properties
Compound ID
E3L059478
Internal ID
BDB059478
Molecular formula
C31H36N4O3
Molecular weight
512.654000
Exact mass
512.278741
XLogP
3.1001
TPSA
76.1200
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 17.00000000 nM
2 activity record(s) imported
InChIKey
MQBNHAAEDHNZCH-UHFFFAOYSA-N
SMILES
CN(C)c1ccc(C(=O)N2CCc3cc(C(=O)NCC(O)CN4CCc5ccccc5C4)ccc3C2)cc1
Aliases
BDBM50529888 (preferred) BDBM50529888 (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:BDBM50529888 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50529888 Open - 10.1016/j.ejmech.2018.12.065 PMID: 30605830
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1ccc(C(=O)N2CCc3cc(C(=O)NCC(O)CN4CCc5ccccc5C4)ccc3C2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059478/BDB059478.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059478/BDB059478.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059478/BDB059478.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059478/BDB059478.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059478/BDB059478.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50529888 IC50 17 nM High DOI: 10.1016/j.ejmech.2018.12.065
PMID: 30605830 		2 source records