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BDBM50421765

E3L055542
Internal ID: BDB055542
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055542/BDB055542.sdf
Basic Properties
Compound ID
E3L055542
Internal ID
BDB055542
Molecular formula
C37H61N5O11
Molecular weight
751.919000
Exact mass
751.436758
XLogP
0.8410
TPSA
241.7200
HBA / HBD
11 / 8
Rotatable bonds
21
Heavy atoms / rings
53 / 1
Activity summary
IC50 unknown 437.00000000 nM
1 activity record(s) imported
InChIKey
IGVCHQOWUXBADO-RQKKIUEJSA-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@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Aliases
BDBM50421765 (preferred) BDBM50421765 (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:BDBM50421765 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50421765 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@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055542/BDB055542.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055542/BDB055542.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055542/BDB055542.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055542/BDB055542.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055542/BDB055542.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50421765 IC50 437 nM Moderate DOI: 10.1021/jm00395a018
PMID: 3316655 		1