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US10570140, Example 32

E3L018142
Internal ID: BDB018142
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB018142/BDB018142.sdf
Basic Properties
Compound ID
E3L018142
Internal ID
BDB018142
Molecular formula
C22H26N6O5
Molecular weight
454.487000
Exact mass
454.196468
XLogP
0.3956
TPSA
147.0500
HBA / HBD
10 / 4
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
ZGEWUHKMLCRENE-TUTNCRRQSA-N
SMILES
CO/N=C1\NC=NC2C1C=CN2[C@@H]1O[C@H](COc2ccc3ccc(N)nc3c2)[C@@](C)(O)[C@H]1O
Aliases
BDBM435571 (preferred) US10570140, Example 32 (source_name) BDBM435571 (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:BDBM435571 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM435571 Open - 10.7270/Q2WM1GTT
PubChem CID137495454 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO/N=C1\NC=NC2C1C=CN2[C@@H]1O[C@H](COc2ccc3ccc(N)nc3c2)[C@@](C)(O)[C@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018142/BDB018142.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018142/BDB018142.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018142/BDB018142.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018142/BDB018142.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018142/BDB018142.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM435571 IC50 10 nM Very high DOI: 10.7270/Q2WM1GTT 1