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BDBM50006168

E3L043359
Internal ID: BDB043359
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043359/BDB043359.sdf
Basic Properties
Compound ID
E3L043359
Internal ID
BDB043359
Molecular formula
C29H46N2O5
Molecular weight
502.696000
Exact mass
502.340673
XLogP
3.4582
TPSA
99.1000
HBA / HBD
5 / 3
Rotatable bonds
13
Heavy atoms / rings
36 / 3
Activity summary
IC50 unknown 5.50000000 nM
2 activity record(s) imported
InChIKey
QGBUXJRUMFLUCI-LRQPEXKUSA-N
SMILES
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)O[C@@H](Cc1ccccc1)C(=O)N1CCC1
Aliases
BDBM50006168 (preferred) 2-(2-Azetidin-1-yl-1-benzyl-2-oxo-ethoxy)-N-(1-cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexyl)-propionamide (source_name) BDBM50006168 (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:BDBM50006168 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50006168 Open - 10.1021/jm00088a006 PMID: 1588554
PubChem CID15172801 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)O[C@@H](Cc1ccccc1)C(=O)N1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043359/BDB043359.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043359/BDB043359.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043359/BDB043359.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043359/BDB043359.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043359/BDB043359.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006168 IC50 5.5 nM Very high DOI: 10.1021/jm00088a006
PMID: 1588554 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006168 IC50 1000 nM Moderate DOI: 10.1021/jm00088a006
PMID: 1588554 		1