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US11485731, Example 1BK

E3L028517
Internal ID: BDB028517
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028517/BDB028517.sdf
Basic Properties
Compound ID
E3L028517
Internal ID
BDB028517
Molecular formula
C21H29N5O2
Molecular weight
383.496000
Exact mass
383.232125
XLogP
1.6488
TPSA
73.6300
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 396.00000000 nM
1 activity record(s) imported
InChIKey
HNRNDWZYYDRQAS-ANYOKISRSA-N
SMILES
O=C(NC[C@H](O)CN1CCc2ccccc2C1)N1CCCC(n2cccn2)C1
Aliases
BDBM579910 (preferred) US11485731, Example 1BK (source_name) BDBM579910 (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:BDBM579910 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM579910 Open - 10.7270/Q2S75M66
PubChem CID142428295 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC[C@H](O)CN1CCc2ccccc2C1)N1CCCC(n2cccn2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028517/BDB028517.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028517/BDB028517.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028517/BDB028517.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028517/BDB028517.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028517/BDB028517.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579910 IC50 396 nM Moderate DOI: 10.7270/Q2S75M66 1