< Back to small molecule database

2-Benzyl-1-Phenyl-3-(Piperazin-1-Ylcarbonyl)-1h-Indole

E3L052847
Internal ID: BDB052847
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052847/BDB052847.sdf
Basic Properties
Compound ID
E3L052847
Internal ID
BDB052847
Molecular formula
C26H25N3O
Molecular weight
395.506000
Exact mass
395.199762
XLogP
4.2667
TPSA
37.2700
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 91.00000000 nM
1 activity record(s) imported
InChIKey
FYDPGAJRQXSCCK-UHFFFAOYSA-N
SMILES
O=C(c1c(Cc2ccccc2)n(-c2ccccc2)c2ccccc12)N1CCNCC1
Aliases
BDBM50329046 (preferred) 2-Benzyl-1-Phenyl-3-(Piperazin-1-Ylcarbonyl)-1h-Indole (source_name) BDBM50329046 (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:BDBM50329046 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50329046 Open - 10.1016/j.bmcl.2010.08.092 PMID: 20850300
PubChem CID46912134 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1c(Cc2ccccc2)n(-c2ccccc2)c2ccccc12)N1CCNCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052847/BDB052847.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052847/BDB052847.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052847/BDB052847.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052847/BDB052847.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052847/BDB052847.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50329046 IC50 91 nM High DOI: 10.1016/j.bmcl.2010.08.092
PMID: 20850300 		1