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BDBM50006178

E3L043369
Internal ID: BDB043369
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043369/BDB043369.sdf
Basic Properties
Compound ID
E3L043369
Internal ID
BDB043369
Molecular formula
C37H63N3O8S
Molecular weight
709.991000
Exact mass
709.433587
XLogP
4.5646
TPSA
143.5000
HBA / HBD
8 / 3
Rotatable bonds
21
Heavy atoms / rings
49 / 3
Activity summary
IC50 unknown 4.30000000 nM
2 activity record(s) imported
InChIKey
MYFOCTHUUISVJA-ZZTWKDBPSA-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](NS(C)(=O)=O)C(C)C
Aliases
BDBM50006178 (preferred) BDBM50006178 (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:BDBM50006178 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50006178 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](NS(C)(=O)=O)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043369/BDB043369.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043369/BDB043369.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043369/BDB043369.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043369/BDB043369.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043369/BDB043369.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006178 IC50 61 nM High DOI: 10.1021/jm00088a007
PMID: 1588555 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006178 IC50 4.3 nM Very high DOI: 10.1021/jm00088a007
PMID: 1588555 		1