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US11485731, Example 4C

E3L028556
Internal ID: BDB028556
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028556/BDB028556.sdf
Basic Properties
Compound ID
E3L028556
Internal ID
BDB028556
Molecular formula
C23H30N4O3
Molecular weight
410.518000
Exact mass
410.231791
XLogP
2.5137
TPSA
77.9300
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 25.00000000 nM
1 activity record(s) imported
InChIKey
XOLNISRVQFBCTE-UHFFFAOYSA-N
SMILES
O=C(OCC(O)CN1CCc2ccccc2C1)N1CCCC(Nc2ccncc2)C1
Aliases
BDBM579949 (preferred) US11485731, Example 4C (source_name) BDBM579949 (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:BDBM579949 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM579949 Open - 10.7270/Q2S75M66
PubChem CID142428264 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(OCC(O)CN1CCc2ccccc2C1)N1CCCC(Nc2ccncc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028556/BDB028556.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028556/BDB028556.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028556/BDB028556.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028556/BDB028556.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028556/BDB028556.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579949 IC50 25 nM High DOI: 10.7270/Q2S75M66 1