< Back to small molecule database

BDBM50290655

E3L051168
Internal ID: BDB051168
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051168/BDB051168.sdf
Basic Properties
Compound ID
E3L051168
Internal ID
BDB051168
Molecular formula
C28H48N2O5
Molecular weight
492.701000
Exact mass
492.356323
XLogP
4.2830
TPSA
121.8800
HBA / HBD
5 / 4
Rotatable bonds
15
Heavy atoms / rings
35 / 1
Activity summary
IC50 unknown 120.00000000 nM
1 activity record(s) imported
InChIKey
LVJBSCZZFJBUPM-SFWWNVFWSA-N
SMILES
CCCCNC(=O)C(C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(C(C)(C)C)c(OCC(=O)O)c1)C(C)C
Aliases
BDBM50290655 (preferred) [5-((2S,4S,5S)-4-Amino-7-butylcarbamoyl-5-hydroxy-2-isopropyl-octyl)-2-tert-butyl-phenoxy]-acetic acid (source_name) BDBM50290655 (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:BDBM50290655 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50290655 Open - 10.1016/S0960-894X(97)10067-1
PubChem CID10458380 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNC(=O)C(C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(C(C)(C)C)c(OCC(=O)O)c1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051168/BDB051168.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051168/BDB051168.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051168/BDB051168.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051168/BDB051168.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051168/BDB051168.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50290655 IC50 120 nM Moderate DOI: 10.1016/S0960-894X(97)10067-1 1