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Oxazine 89

E3L055867
Internal ID: BDB055867
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055867/BDB055867.sdf
Basic Properties
Compound ID
E3L055867
Internal ID
BDB055867
Molecular formula
C19H15F4N5O2
Molecular weight
421.354000
Exact mass
421.116188
XLogP
3.2258
TPSA
113.3900
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
30 / 3
Activity summary
IC50 > 200000.00000000 nM
1 activity record(s) imported
InChIKey
MELQHVBGGSKVJQ-YJBOKZPZSA-N
SMILES
C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
Aliases
BDBM50432601 (preferred) Oxazine 89 (source_name) BDBM50432601 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00797 REN
Renin		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50432601 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50432601 Open - 10.1021/jm400225m PMID: 23590342
PubChem CID71305058 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055867/BDB055867.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055867/BDB055867.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055867/BDB055867.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055867/BDB055867.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055867/BDB055867.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50432601 IC50 >200000 nM Low DOI: 10.1021/jm400225m
PMID: 23590342 		1