< Back to small molecule database

BDBM50329030

E3L052831
Internal ID: BDB052831
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052831/BDB052831.sdf
Basic Properties
Compound ID
E3L052831
Internal ID
BDB052831
Molecular formula
C27H26FN3O3
Molecular weight
459.521000
Exact mass
459.195820
XLogP
4.9243
TPSA
55.7300
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 1350.00000000 nM
1 activity record(s) imported
InChIKey
HHFLMLDKLIAVTB-UHFFFAOYSA-N
SMILES
COc1ccc2c(c1)c(C(=O)N1CCNCC1)c(Oc1cc(F)ccc1C)n2-c1ccccc1
Aliases
BDBM50329030 (preferred) (2-(5-fluoro-2-methylphenoxy)-5-methoxy-1-phenyl-1H-indol-3-yl)(piperazin-1-yl)methanone (source_name) BDBM50329030 (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:BDBM50329030 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50329030 Open - 10.1016/j.bmcl.2010.08.092 PMID: 20850300
PubChem CID52944053 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)c(C(=O)N1CCNCC1)c(Oc1cc(F)ccc1C)n2-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052831/BDB052831.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052831/BDB052831.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052831/BDB052831.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052831/BDB052831.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052831/BDB052831.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50329030 IC50 1350 nM Low DOI: 10.1016/j.bmcl.2010.08.092
PMID: 20850300 		1