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US10711007, Example 73

E3L019168
Internal ID: BDB019168
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB019168/BDB019168.sdf
Basic Properties
Compound ID
E3L019168
Internal ID
BDB019168
Molecular formula
C19H18F2N4O4
Molecular weight
404.373000
Exact mass
404.129611
XLogP
1.2249
TPSA
115.6500
HBA / HBD
7 / 3
Rotatable bonds
2
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 1.45000000 nM
1 activity record(s) imported
InChIKey
NRHGITZZOBOACN-IPXJXJKCSA-N
SMILES
Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCCc3cc(F)c(F)cc32)[C@@H](O)[C@H]1O
Aliases
BDBM453011 (preferred) US10711007, Example 73 (source_name) BDBM453011 (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:BDBM453011 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM453011 Open - 10.7270/Q2FJ2M0C
PubChem CID139488392 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCCc3cc(F)c(F)cc32)[C@@H](O)[C@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019168/BDB019168.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019168/BDB019168.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019168/BDB019168.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019168/BDB019168.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019168/BDB019168.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM453011 IC50 1.45 nM Very high DOI: 10.7270/Q2FJ2M0C 1