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US11208416, Example 64

E3L023024
Internal ID: BDB023024
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB023024/BDB023024.sdf
Basic Properties
Compound ID
E3L023024
Internal ID
BDB023024
Molecular formula
C20H22ClN3O4
Molecular weight
403.866000
Exact mass
403.129884
XLogP
2.1374
TPSA
100.6300
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 1610.00000000 nM
1 activity record(s) imported
InChIKey
ZGTFXCLQCUFVNG-KSRCZVEISA-N
SMILES
Cc1ncnc2c1ccn2[C@@H]1OC(Cc2ccc(Cl)cc2CO)[C@@](C)(O)[C@H]1O
Aliases
BDBM532200 (preferred) US11208416, Example 64 (source_name) BDBM532200 (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:BDBM532200 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM532200 Open - 10.7270/Q2N58QJ4
PubChem CID162115869 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncnc2c1ccn2[C@@H]1OC(Cc2ccc(Cl)cc2CO)[C@@](C)(O)[C@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023024/BDB023024.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023024/BDB023024.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023024/BDB023024.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023024/BDB023024.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023024/BDB023024.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM532200 IC50 1610 nM Low DOI: 10.7270/Q2N58QJ4 1