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BDBM50006184

E3L043375
Internal ID: BDB043375
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043375/BDB043375.sdf
Basic Properties
Compound ID
E3L043375
Internal ID
BDB043375
Molecular formula
C40H67N3O8
Molecular weight
717.989000
Exact mass
717.492816
XLogP
6.1516
TPSA
135.6600
HBA / HBD
8 / 3
Rotatable bonds
22
Heavy atoms / rings
51 / 3
Activity summary
IC50 unknown 1.50000000 nM
2 activity record(s) imported
InChIKey
VSETXMDIEKZKMR-LTLCPEALSA-N
SMILES
CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](NC(=O)OCCC)C(C)C
Aliases
BDBM50006184 (preferred) (4-{2-[1-Benzyl-2-(4-methoxymethoxy-piperidin-1-yl)-2-oxo-ethoxy]-hexanoylamino}-5-cyclohexyl-3-hydroxy-1-isopropyl-pentyl)-carbamic acid propyl ester (source_name) BDBM50006184 (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:BDBM50006184 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50006184 Open - 10.1021/jm00088a007 PMID: 1588555
PubChem CID14991494 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](NC(=O)OCCC)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043375/BDB043375.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043375/BDB043375.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043375/BDB043375.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043375/BDB043375.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043375/BDB043375.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006184 IC50 1.5 nM Very high DOI: 10.1021/jm00088a007
PMID: 1588555 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006184 IC50 14 nM High DOI: 10.1021/jm00088a007
PMID: 1588555 		1