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US11220524, Example 20

E3L059139
Internal ID: BDB059139
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB059139/BDB059139.sdf
Basic Properties
Compound ID
E3L059139
Internal ID
BDB059139
Molecular formula
C17H18ClN5O4
Molecular weight
391.815000
Exact mass
391.104732
XLogP
0.1450
TPSA
141.9100
HBA / HBD
7 / 5
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 0.60000000 nM
1 activity record(s) imported
InChIKey
XOAGRGZQXSOUHH-QFRSUPTLSA-N
SMILES
N/N=c1\nc[nH]c2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O
Aliases
BDBM50523663 (preferred) US11220524, Example 20 (source_name) BDBM50523663 (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:BDBM50523663 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50523663 Open - 10.1016/j.bmcl.2019.03.042 PMID: 30956011
PubChem CID154029228 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N/N=c1\nc[nH]c2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059139/BDB059139.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059139/BDB059139.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059139/BDB059139.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059139/BDB059139.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059139/BDB059139.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50523663 IC50 0.6 nM Very high DOI: 10.1016/j.bmcl.2019.03.042
PMID: 30956011 		1