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US11485731, Example 4S

E3L028572
Internal ID: BDB028572
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028572/BDB028572.sdf
Basic Properties
Compound ID
E3L028572
Internal ID
BDB028572
Molecular formula
C19H27N3O4
Molecular weight
361.442000
Exact mass
361.200156
XLogP
0.5622
TPSA
73.3200
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 5030.00000000 nM
1 activity record(s) imported
InChIKey
CKIWGEQCABIJHZ-UHFFFAOYSA-N
SMILES
CN(C)C(=O)C1CN(C(=O)OCC(O)CN2CCc3ccccc3C2)C1
Aliases
BDBM579965 (preferred) US11485731, Example 4S (source_name) BDBM579965 (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:BDBM579965 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM579965 Open - 10.7270/Q2S75M66
PubChem CID142428289 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)C1CN(C(=O)OCC(O)CN2CCc3ccccc3C2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028572/BDB028572.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028572/BDB028572.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028572/BDB028572.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028572/BDB028572.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028572/BDB028572.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579965 IC50 5030 nM Low DOI: 10.7270/Q2S75M66 1