< Back to small molecule database

US11725001, Example 252

E3L030326
Internal ID: BDB030326
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB030326/BDB030326.sdf
Basic Properties
Compound ID
E3L030326
Internal ID
BDB030326
Molecular formula
C30H39N3O4
Molecular weight
505.659000
Exact mass
505.294057
XLogP
2.9413
TPSA
65.4800
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
JVPOLCAMDOMOHQ-ATIYNZHBSA-N
SMILES
C[C@@H]1CN(C[C@H](O)CN2CCc3ccccc3C2)C(=O)c2ccc(CN3CCC4(CC3)COC4)cc2O1
Aliases
BDBM613357 (preferred) US11725001, Example 252 (source_name) BDBM613357 (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:BDBM613357 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM613357 Open - 10.7270/Q20K2DP5
PubChem CID156208276 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(C[C@H](O)CN2CCc3ccccc3C2)C(=O)c2ccc(CN3CCC4(CC3)COC4)cc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030326/BDB030326.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030326/BDB030326.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030326/BDB030326.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030326/BDB030326.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030326/BDB030326.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM613357 IC50 550 nM Moderate DOI: 10.7270/Q20K2DP5 1