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BDBM50329558

E3L052864
Internal ID: BDB052864
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052864/BDB052864.sdf
Basic Properties
Compound ID
E3L052864
Internal ID
BDB052864
Molecular formula
C20H19F4N3O3
Molecular weight
425.382000
Exact mass
425.136254
XLogP
3.1958
TPSA
77.1500
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 6900.00000000 nM
1 activity record(s) imported
InChIKey
ZPKMNSUSQSIWHS-HXUWFJFHSA-N
SMILES
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(OCCCF)c2)N=C1N
Aliases
BDBM50329558 (preferred) (R)-2-amino-4-(4-(difluoromethoxy)phenyl)-4-(4-fluoro-3-(3-fluoropropoxy)phenyl)-1-methyl-1H-imidazol-5(4H)-one (source_name) BDBM50329558 (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:BDBM50329558 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50329558 Open - 10.1016/j.bmcl.2010.09.029 PMID: 20880704
PubChem CID16113206 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(OCCCF)c2)N=C1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052864/BDB052864.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052864/BDB052864.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052864/BDB052864.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052864/BDB052864.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052864/BDB052864.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50329558 IC50 6900 nM Low DOI: 10.1016/j.bmcl.2010.09.029
PMID: 20880704 		1