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BDBM50300711

E3L051494
Internal ID: BDB051494
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051494/BDB051494.sdf
Basic Properties
Compound ID
E3L051494
Internal ID
BDB051494
Molecular formula
C23H17F4N5O2
Molecular weight
471.414000
Exact mass
471.131838
XLogP
4.0039
TPSA
85.3300
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 2040.00000000 nM
1 activity record(s) imported
InChIKey
SCODXNNXABJQIY-UHFFFAOYSA-N
SMILES
NC1=NC(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NOCCN12
Aliases
BDBM50300711 (preferred) 8-(3-(2-fluoropyridin-3-yl)phenyl)-8-(4-(trifluoromethoxy)phenyl)-4,8-dihydro-3H-imidazo[5,1-c][1,2,4]oxadiazin-6-amine (source_name) BDBM50300711 (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:BDBM50300711 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50300711 Open - 10.1021/jm9006752 PMID: 19757823
PubChem CID24950594 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC1=NC(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NOCCN12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051494/BDB051494.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051494/BDB051494.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051494/BDB051494.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051494/BDB051494.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051494/BDB051494.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50300711 IC50 2040 nM Low DOI: 10.1021/jm9006752
PMID: 19757823 		1