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BDBM50290648

E3L051161
Internal ID: BDB051161
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051161/BDB051161.sdf
Basic Properties
Compound ID
E3L051161
Internal ID
BDB051161
Molecular formula
C30H52N2O5
Molecular weight
520.755000
Exact mass
520.387623
XLogP
4.7615
TPSA
110.8800
HBA / HBD
6 / 3
Rotatable bonds
16
Heavy atoms / rings
37 / 1
Activity summary
IC50 unknown 290.00000000 nM
1 activity record(s) imported
InChIKey
JHWVYECENSBKAW-OZTIWKORSA-N
SMILES
CCCCNC(=O)C(C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(C(C)(C)C)cc1OCC(=O)OCC)C(C)C
Aliases
BDBM50290648 (preferred) [2-((2S,4S,5S)-4-Amino-7-butylcarbamoyl-5-hydroxy-2-isopropyl-octyl)-5-tert-butyl-phenoxy]-acetic acid ethyl ester (source_name) BDBM50290648 (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:BDBM50290648 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50290648 Open - 10.1016/S0960-894X(97)10067-1
PubChem CID44325434 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)cc1OCC(=O)OCC)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051161/BDB051161.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051161/BDB051161.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051161/BDB051161.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051161/BDB051161.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051161/BDB051161.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50290648 IC50 290 nM Moderate DOI: 10.1016/S0960-894X(97)10067-1 1