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BDBM50006186

E3L043377
Internal ID: BDB043377
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043377/BDB043377.sdf
Basic Properties
Compound ID
E3L043377
Internal ID
BDB043377
Molecular formula
C42H72N4O7
Molecular weight
745.059000
Exact mass
744.540101
XLogP
5.3309
TPSA
129.6700
HBA / HBD
8 / 3
Rotatable bonds
24
Heavy atoms / rings
53 / 3
Activity summary
IC50 unknown 2.50000000 nM
2 activity record(s) imported
InChIKey
FKGBRWKDSBETMV-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](C(=O)NCCCN(C)C)C(C)C
Aliases
BDBM50006186 (preferred) BDBM50006186 (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:BDBM50006186 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50006186 Open - 10.1021/jm00088a007 PMID: 1588555
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](C(=O)NCCCN(C)C)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043377/BDB043377.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043377/BDB043377.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043377/BDB043377.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043377/BDB043377.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043377/BDB043377.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006186 IC50 2.5 nM Very high DOI: 10.1021/jm00088a007
PMID: 1588555 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006186 IC50 5.9 nM Very high DOI: 10.1021/jm00088a007
PMID: 1588555 		1