< Back to small molecule database

BDBM18316

E3L000393
Internal ID: BDB000393
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000393/BDB000393.sdf
Basic Properties
Compound ID
E3L000393
Internal ID
BDB000393
Molecular formula
C27H49N3O7S
Molecular weight
559.770000
Exact mass
559.329122
XLogP
2.0373
TPSA
140.4200
HBA / HBD
8 / 3
Rotatable bonds
19
Heavy atoms / rings
38 / 1
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
YNBOCEDDDXTHSP-KAMZKSLDSA-N
SMILES
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCS(=O)(=O)N(C)C)C(C)C)ccc1OC
Aliases
BDBM18316 (preferred) (2R,4S,5S,7S)-5-amino-N-[2-(dimethylsulfamoyl)ethyl]-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-2,8-dimethylnonanamide (source_name) BDBM18316 (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:BDBM18316 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM18316 Open - 10.1021/jm070314y PMID: 17824679
PubChem CID11757504 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)NCCS(=O)(=O)N(C)C)C(C)C)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000393/BDB000393.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000393/BDB000393.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000393/BDB000393.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000393/BDB000393.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000393/BDB000393.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM18316 IC50 2 nM Very high DOI: 10.1021/jm070314y
PMID: 17824679 		1