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BDBM50421767

E3L055544
Internal ID: BDB055544
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055544/BDB055544.sdf
Basic Properties
Compound ID
E3L055544
Internal ID
BDB055544
Molecular formula
C42H69N5O10
Molecular weight
804.039000
Exact mass
803.504443
XLogP
3.4290
TPSA
221.4900
HBA / HBD
10 / 7
Rotatable bonds
21
Heavy atoms / rings
57 / 2
Activity summary
IC50 unknown 151.00000000 nM
1 activity record(s) imported
InChIKey
ASPCWFGSNWXDNM-ZKLVCABUSA-N
SMILES
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C1CCCCC1
Aliases
BDBM50421767 (preferred) BDBM50421767 (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:BDBM50421767 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50421767 Open - 10.1021/jm00395a018 PMID: 3316655
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055544/BDB055544.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055544/BDB055544.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055544/BDB055544.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055544/BDB055544.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055544/BDB055544.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50421767 IC50 151 nM Moderate DOI: 10.1021/jm00395a018
PMID: 3316655 		1