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US11220524, Example 5-C

E3L023100
Internal ID: BDB023100
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB023100/BDB023100.sdf
Basic Properties
Compound ID
E3L023100
Internal ID
BDB023100
Molecular formula
C18H19ClN4O3
Molecular weight
374.828000
Exact mass
374.114568
XLogP
2.0898
TPSA
106.4200
HBA / HBD
6 / 3
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 6.90000000 nM
2 activity record(s) imported
InChIKey
BVCRIZZSQGCZCK-SUJYRUOMSA-N
SMILES
CC(c1ccc(Cl)cc1)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O
Aliases
BDBM533495 (preferred) US11220524, Example 5-C (source_name) BDBM533495 (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:BDBM533495 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM533495 Open - 10.7270/Q25142D7
PubChem CID154030262 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(c1ccc(Cl)cc1)[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/BDB023100/BDB023100.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023100/BDB023100.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023100/BDB023100.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023100/BDB023100.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023100/BDB023100.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM533495 IC50 37 nM High DOI: 10.7270/Q25142D7 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM533495 IC50 6.9 nM Very high DOI: 10.7270/Q25142D7 1