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8-Phenyl-octanecarboxamide peptidomimetic, 55

E3L000375
Internal ID: BDB000375
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000375/BDB000375.sdf
Basic Properties
Compound ID
E3L000375
Internal ID
BDB000375
Molecular formula
C29H51N3O7S
Molecular weight
585.808000
Exact mass
585.344772
XLogP
1.8763
TPSA
140.4200
HBA / HBD
9 / 3
Rotatable bonds
18
Heavy atoms / rings
40 / 2
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
WEVLVLUAUKPEDA-DNZIZEQUSA-N
SMILES
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCN2CCS(=O)(=O)CC2)C(C)C)ccc1OC
Aliases
BDBM18298 (preferred) 8-Phenyl-octanecarboxamide peptidomimetic, 55 (source_name) BDBM18298 (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:BDBM18298 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM18298 Open - 10.1021/jm070314y PMID: 17824679
PubChem CID10483457 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)NCCN2CCS(=O)(=O)CC2)C(C)C)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000375/BDB000375.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000375/BDB000375.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000375/BDB000375.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000375/BDB000375.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000375/BDB000375.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM18298 IC50 2 nM Very high DOI: 10.1021/jm070314y
PMID: 17824679 		1