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BDBM50006143

E3L043334
Internal ID: BDB043334
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043334/BDB043334.sdf
Basic Properties
Compound ID
E3L043334
Internal ID
BDB043334
Molecular formula
C31H50N2O5
Molecular weight
530.750000
Exact mass
530.371973
XLogP
4.2384
TPSA
99.1000
HBA / HBD
5 / 3
Rotatable bonds
13
Heavy atoms / rings
38 / 3
Activity summary
IC50 unknown 25.00000000 nM
2 activity record(s) imported
InChIKey
CSRIGEFRVNRBEE-OWKJSNILSA-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)N1CCCCC1
Aliases
BDBM50006143 (preferred) 2-(1-Benzyl-2-oxo-2-piperidin-1-yl-ethoxy)-N-(1-cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexyl)-propionamide (source_name) BDBM50006143 (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:BDBM50006143 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50006143 Open - 10.1021/jm00088a006 PMID: 1588554
PubChem CID15172803 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)N1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043334/BDB043334.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043334/BDB043334.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043334/BDB043334.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043334/BDB043334.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043334/BDB043334.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006143 IC50 8100 nM Low DOI: 10.1021/jm00088a006
PMID: 1588554 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006143 IC50 25 nM High DOI: 10.1021/jm00088a006
PMID: 1588554 		1