< Back to small molecule database

BDBM50329569

E3L052866
Internal ID: BDB052866
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052866/BDB052866.sdf
Basic Properties
Compound ID
E3L052866
Internal ID
BDB052866
Molecular formula
C22H18F3N3O2
Molecular weight
413.399000
Exact mass
413.135111
XLogP
3.2189
TPSA
67.9200
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 4800.00000000 nM
1 activity record(s) imported
InChIKey
JZQHTDKITQYMAR-JOCHJYFZSA-N
SMILES
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(C#CC3CC3)c2)N=C1N
Aliases
BDBM50329569 (preferred) (R)-2-amino-4-(3-(cyclopropylethynyl)-4-fluorophenyl)-4-(4-(difluoromethoxy)phenyl)-1-methyl-1H-imidazol-5(4H)-one (source_name) BDBM50329569 (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:BDBM50329569 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50329569 Open - 10.1016/j.bmcl.2010.09.029 PMID: 20880704
PubChem CID25127622 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(C#CC3CC3)c2)N=C1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052866/BDB052866.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052866/BDB052866.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052866/BDB052866.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052866/BDB052866.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052866/BDB052866.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50329569 IC50 4800 nM Low DOI: 10.1016/j.bmcl.2010.09.029
PMID: 20880704 		1