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BDBM50006210

E3L043401
Internal ID: BDB043401
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043401/BDB043401.sdf
Basic Properties
Compound ID
E3L043401
Internal ID
BDB043401
Molecular formula
C41H69N3O7
Molecular weight
716.017000
Exact mass
715.513552
XLogP
6.3218
TPSA
126.4300
HBA / HBD
7 / 3
Rotatable bonds
23
Heavy atoms / rings
51 / 3
Activity summary
IC50 unknown 3.20000000 nM
2 activity record(s) imported
InChIKey
BWDFXGYRZWYNAI-LQWITFIISA-N
SMILES
CCCCC(=O)N[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(C)C
Aliases
BDBM50006210 (preferred) BDBM50006210 (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:BDBM50006210 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50006210 Open - 10.1021/jm00088a007 PMID: 1588555
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCC(=O)N[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043401/BDB043401.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043401/BDB043401.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043401/BDB043401.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043401/BDB043401.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043401/BDB043401.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006210 IC50 5.3 nM Very high DOI: 10.1021/jm00088a007
PMID: 1588555 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006210 IC50 3.2 nM Very high DOI: 10.1021/jm00088a007
PMID: 1588555 		1