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BDBM50329576

E3L052872
Internal ID: BDB052872
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052872/BDB052872.sdf
Basic Properties
Compound ID
E3L052872
Internal ID
BDB052872
Molecular formula
C22H19F4N3O2
Molecular weight
433.405000
Exact mass
433.141340
XLogP
3.5586
TPSA
67.9200
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 5900.00000000 nM
1 activity record(s) imported
InChIKey
ZSIZOKHLIKKQIV-JOCHJYFZSA-N
SMILES
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(C#CCCCF)c2)N=C1N
Aliases
BDBM50329576 (preferred) (5r)-2-Amino-5-[4-(Difluoromethoxy)phenyl]-5-[4-Fluoro-3-(5-Fluoropent-1-Yn-1-Yl)phenyl]-3-Methyl-3,5-Dihydro-4h-Imidazol-4-One (source_name) BDBM50329576 (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:BDBM50329576 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50329576 Open - 10.1016/j.bmcl.2010.09.029 PMID: 20880704
PubChem CID52948140 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#CCCCF)c2)N=C1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052872/BDB052872.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052872/BDB052872.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052872/BDB052872.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052872/BDB052872.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052872/BDB052872.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50329576 IC50 5900 nM Low DOI: 10.1016/j.bmcl.2010.09.029
PMID: 20880704 		1