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US10570140, Example 68

E3L018170
Internal ID: BDB018170
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB018170/BDB018170.sdf
Basic Properties
Compound ID
E3L018170
Internal ID
BDB018170
Molecular formula
C20H22N6O4
Molecular weight
410.434000
Exact mass
410.170253
XLogP
1.0579
TPSA
132.9500
HBA / HBD
8 / 3
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 0.90000000 nM
2 activity record(s) imported
InChIKey
XGNCIUCSKJERPK-HIBPSGHXSA-N
SMILES
Cc1cnc2cc(OC[C@H]3O[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@]3(C)O)ccn12
Aliases
BDBM435710 (preferred) US10570140, Example 68 (source_name) BDBM435710 (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:BDBM435710 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM435710 Open - 10.7270/Q2WM1GTT; 10.7270/Q2N58QJ4
PubChem CID137479668 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc2cc(OC[C@H]3O[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@]3(C)O)ccn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018170/BDB018170.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018170/BDB018170.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018170/BDB018170.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018170/BDB018170.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018170/BDB018170.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM435710 IC50 0.9 nM Very high DOI: 10.7270/Q2WM1GTT 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM435710 IC50 0.9 nM Very high DOI: 10.7270/Q2N58QJ4 1