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US11485731, Example 1E

E3L028461
Internal ID: BDB028461
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028461/BDB028461.sdf
Basic Properties
Compound ID
E3L028461
Internal ID
BDB028461
Molecular formula
C24H31N3O2
Molecular weight
393.531000
Exact mass
393.241627
XLogP
2.9948
TPSA
55.8100
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 8.00000000 nM
1 activity record(s) imported
InChIKey
UNJFWYGMXNSASF-UHFFFAOYSA-N
SMILES
O=C(NCC(O)CN1CCc2ccccc2C1)N1CCCC(c2ccccc2)C1
Aliases
BDBM579836 (preferred) US11485731, Example 1E (source_name) BDBM579836 (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:BDBM579836 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM579836 Open - 10.7270/Q2S75M66
PubChem CID142428301 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCC(O)CN1CCc2ccccc2C1)N1CCCC(c2ccccc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028461/BDB028461.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028461/BDB028461.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028461/BDB028461.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028461/BDB028461.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028461/BDB028461.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579836 IC50 8 nM Very high DOI: 10.7270/Q2S75M66 1