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US11524962, Example 1

E3L029255
Internal ID: BDB029255
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB029255/BDB029255.sdf
Basic Properties
Compound ID
E3L029255
Internal ID
BDB029255
Molecular formula
C20H22N4O4
Molecular weight
382.420000
Exact mass
382.164105
XLogP
0.6390
TPSA
126.6500
HBA / HBD
7 / 4
Rotatable bonds
3
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 3.00000000 nM
2 activity record(s) imported
InChIKey
SVJLKRXTYXVBPP-HRYJEPKJSA-N
SMILES
C[C@@](O)(c1ccc2c(c1)CC2)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O
Aliases
BDBM584221 (preferred) US11524962, Example 1 (source_name) BDBM584221 (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:BDBM584221 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM584221 Open - 10.7270/Q2N58R7H
PubChem CID142574969 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@](O)(c1ccc2c(c1)CC2)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029255/BDB029255.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029255/BDB029255.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029255/BDB029255.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029255/BDB029255.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029255/BDB029255.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM584221 IC50 6.2 nM Very high DOI: 10.7270/Q2N58R7H 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM584221 IC50 3 nM Very high DOI: 10.7270/Q2N58R7H 1