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BDBM50329543

E3L052857
Internal ID: BDB052857
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052857/BDB052857.sdf
Basic Properties
Compound ID
E3L052857
Internal ID
BDB052857
Molecular formula
C20H17F2N3O2
Molecular weight
369.371000
Exact mass
369.128883
XLogP
2.6897
TPSA
67.9200
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 5600.00000000 nM
1 activity record(s) imported
InChIKey
RIIMHERUTFJZHJ-HXUWFJFHSA-N
SMILES
CC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
Aliases
BDBM50329543 (preferred) (R)-2-amino-4-(4-(difluoromethoxy)phenyl)-1-methyl-4-(3-(prop-1-ynyl)phenyl)-1H-imidazol-5(4H)-one (source_name) BDBM50329543 (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:BDBM50329543 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50329543 Open - 10.1016/j.bmcl.2010.09.029 PMID: 20880704
PubChem CID52942848 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052857/BDB052857.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052857/BDB052857.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052857/BDB052857.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052857/BDB052857.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052857/BDB052857.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50329543 IC50 5600 nM Low DOI: 10.1016/j.bmcl.2010.09.029
PMID: 20880704 		1