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Boc-Ile-Ile-Sta(3xi,4S)-NHiBu

E3L055270
Internal ID: BDB055270
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055270/BDB055270.sdf
Basic Properties
Compound ID
E3L055270
Internal ID
BDB055270
Molecular formula
C29H56N4O6
Molecular weight
556.789000
Exact mass
556.419986
XLogP
3.5108
TPSA
145.8600
HBA / HBD
6 / 5
Rotatable bonds
16
Heavy atoms / rings
39 / 0
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
NDYYXVKIFGODKU-RCWCPIMJSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(=O)NCC(C)C)[C@@H](C)CC
Aliases
BDBM50407078 (preferred) Boc-Ile-Ile-Sta(3xi,4S)-NHiBu (source_name) BDBM50407078 (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:BDBM50407078 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50407078 Open - 10.1021/jm00056a007 PMID: 8474103
PubChem CID71454451 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(=O)NCC(C)C)[C@@H](C)CC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055270/BDB055270.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055270/BDB055270.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055270/BDB055270.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055270/BDB055270.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055270/BDB055270.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50407078 IC50 >10000 nM Low DOI: 10.1021/jm00056a007
PMID: 8474103 		1