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BDBM50329031

E3L052832
Internal ID: BDB052832
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052832/BDB052832.sdf
Basic Properties
Compound ID
E3L052832
Internal ID
BDB052832
Molecular formula
C26H24FN3O3
Molecular weight
445.494000
Exact mass
445.180170
XLogP
4.6213
TPSA
66.7300
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
BRPMIYCKYBPRMN-UHFFFAOYSA-N
SMILES
Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2cc(O)ccc2n1-c1ccccc1
Aliases
BDBM50329031 (preferred) (2-(5-fluoro-2-methylphenoxy)-5-hydroxy-1-phenyl-1H-indol-3-yl)(piperazin-1-yl)methanone (source_name) BDBM50329031 (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:BDBM50329031 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50329031 Open - 10.1016/j.bmcl.2010.08.092 PMID: 20850300
PubChem CID52949598 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2cc(O)ccc2n1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052832/BDB052832.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052832/BDB052832.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052832/BDB052832.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052832/BDB052832.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052832/BDB052832.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50329031 IC50 2 nM Very high DOI: 10.1016/j.bmcl.2010.08.092
PMID: 20850300 		1