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BDBM50329553

E3L052863
Internal ID: BDB052863
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052863/BDB052863.sdf
Basic Properties
Compound ID
E3L052863
Internal ID
BDB052863
Molecular formula
C22H21F2N3O3
Molecular weight
413.424000
Exact mass
413.155098
XLogP
2.7063
TPSA
77.1500
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 8100.00000000 nM
1 activity record(s) imported
InChIKey
TZGLGDNNNMVJMI-JOCHJYFZSA-N
SMILES
COCCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
Aliases
BDBM50329553 (preferred) (R)-2-amino-4-(4-(difluoromethoxy)phenyl)-4-(3-(4-methoxybut-1-ynyl)phenyl)-1-methyl-1H-imidazol-5(4H)-one (source_name) BDBM50329553 (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:BDBM50329553 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50329553 Open - 10.1016/j.bmcl.2010.09.029 PMID: 20880704
PubChem CID52948174 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCC#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/BDB052863/BDB052863.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052863/BDB052863.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052863/BDB052863.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052863/BDB052863.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052863/BDB052863.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50329553 IC50 8100 nM Low DOI: 10.1016/j.bmcl.2010.09.029
PMID: 20880704 		1