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BDBM50419729

E3L055516
Internal ID: BDB055516
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055516/BDB055516.sdf
Basic Properties
Compound ID
E3L055516
Internal ID
BDB055516
Molecular formula
C26H23F2N3O3
Molecular weight
463.484000
Exact mass
463.170748
XLogP
4.7604
TPSA
66.7300
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 16.00000000 nM
1 activity record(s) imported
InChIKey
QVSMYMXQTUQJCD-UHFFFAOYSA-N
SMILES
Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ccc(O)cc2n1-c1ccc(F)cc1
Aliases
BDBM50419729 (preferred) [2-(5-Fluoro-2-methylphenoxy)-1-(4-fluorophenyl)-6-hydroxyindol-3-yl]-piperazin-1-ylmethanone (source_name) BDBM50419729 (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:BDBM50419729 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50419729 Open - 10.1016/j.bmc.2011.11.063 PMID: 22200345
PubChem CID57402998 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ccc(O)cc2n1-c1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055516/BDB055516.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055516/BDB055516.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055516/BDB055516.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055516/BDB055516.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055516/BDB055516.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50419729 IC50 16 nM High DOI: 10.1016/j.bmc.2011.11.063
PMID: 22200345 		1