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US10570140, Example 2

E3L018130
Internal ID: BDB018130
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB018130/BDB018130.sdf
Basic Properties
Compound ID
E3L018130
Internal ID
BDB018130
Molecular formula
C21H19F3N6O4
Molecular weight
476.415000
Exact mass
476.141988
XLogP
1.7746
TPSA
154.5600
HBA / HBD
9 / 4
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 1.90000000 nM
2 activity record(s) imported
InChIKey
RPTKDLSRYWBUPV-HIBPSGHXSA-N
SMILES
Nc1ccc2ccc(OC[C@H]3O[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@]3(O)C(F)(F)F)cc2n1
Aliases
BDBM435516 (preferred) US10570140, Example 2 (source_name) BDBM435516 (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:BDBM435516 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM435516 Open - 10.7270/Q2WM1GTT; 10.7270/Q2N58QJ4
PubChem CID137479727 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccc2ccc(OC[C@H]3O[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@]3(O)C(F)(F)F)cc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018130/BDB018130.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018130/BDB018130.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018130/BDB018130.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018130/BDB018130.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018130/BDB018130.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM435516 IC50 1.9 nM Very high DOI: 10.7270/Q2WM1GTT 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM435516 IC50 1.9 nM Very high DOI: 10.7270/Q2N58QJ4 1