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BDBM50006212

E3L043403
Internal ID: BDB043403
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043403/BDB043403.sdf
Basic Properties
Compound ID
E3L043403
Internal ID
BDB043403
Molecular formula
C42H71N3O8
Molecular weight
746.043000
Exact mass
745.524116
XLogP
6.7877
TPSA
135.6600
HBA / HBD
8 / 3
Rotatable bonds
23
Heavy atoms / rings
53 / 3
Activity summary
IC50 unknown 5.00000000 nM
2 activity record(s) imported
InChIKey
HEZFKMKNKLSXTR-MQDBWYGVSA-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(C)C
Aliases
BDBM50006212 (preferred) (4-{2-[1-Benzyl-2-(4-methoxymethoxy-piperidin-1-yl)-2-oxo-ethoxy]-hexanoylamino}-5-cyclohexyl-3-hydroxy-1-isopropyl-pentyl)-carbamic acid 3-methyl-butyl ester (source_name) BDBM50006212 (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:BDBM50006212 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50006212 Open - 10.1021/jm00088a007 PMID: 1588555
PubChem CID14991495 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(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043403/BDB043403.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043403/BDB043403.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043403/BDB043403.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043403/BDB043403.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043403/BDB043403.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006212 IC50 5 nM Very high DOI: 10.1021/jm00088a007
PMID: 1588555 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006212 IC50 56 nM High DOI: 10.1021/jm00088a007
PMID: 1588555 		1