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8-Phenyl-octanecarboxamide peptidomimetic, 72

E3L000392
Internal ID: BDB000392
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000392/BDB000392.sdf
Basic Properties
Compound ID
E3L000392
Internal ID
BDB000392
Molecular formula
C30H54N2O7S
Molecular weight
586.836000
Exact mass
586.365173
XLogP
3.7493
TPSA
137.1800
HBA / HBD
8 / 3
Rotatable bonds
19
Heavy atoms / rings
40 / 1
Activity summary
IC50 unknown 6.00000000 nM
1 activity record(s) imported
InChIKey
BDQCTBNJTNSECC-DNZIZEQUSA-N
SMILES
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCS(=O)(=O)C(C)(C)C)C(C)C)ccc1OC
Aliases
BDBM18315 (preferred) 8-Phenyl-octanecarboxamide peptidomimetic, 72 (source_name) BDBM18315 (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:BDBM18315 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM18315 Open - 10.1021/jm070314y PMID: 17824679
PubChem CID10077055 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCS(=O)(=O)C(C)(C)C)C(C)C)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000392/BDB000392.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000392/BDB000392.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000392/BDB000392.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000392/BDB000392.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000392/BDB000392.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM18315 IC50 6 nM Very high DOI: 10.1021/jm070314y
PMID: 17824679 		1