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BDBM50008161

E3L043520
Internal ID: BDB043520
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043520/BDB043520.sdf
Basic Properties
Compound ID
E3L043520
Internal ID
BDB043520
Molecular formula
C31H46F2N4O8S
Molecular weight
672.792000
Exact mass
672.300442
XLogP
1.8397
TPSA
163.3700
HBA / HBD
8 / 4
Rotatable bonds
17
Heavy atoms / rings
46 / 3
Activity summary
IC50 unknown 1.90000000 nM
1 activity record(s) imported
InChIKey
RMVGKCQDVNQSGV-QPWGPPCNSA-N
SMILES
C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(O)C(F)(F)C(=O)OCC
Aliases
BDBM50008161 (preferred) ethyl (4S)-5-cyclohexyl-2,2-difluoro-3-hydroxy-4-[[(2S)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enoyl]amino]pentanoate (source_name) BDBM50008161 (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:BDBM50008161 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50008161 Open - 10.1021/jm00079a001 PMID: 1732531
PubChem CID44278937 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(O)C(F)(F)C(=O)OCC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043520/BDB043520.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043520/BDB043520.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043520/BDB043520.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043520/BDB043520.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043520/BDB043520.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50008161 IC50 1.9 nM Very high DOI: 10.1021/jm00079a001
PMID: 1732531 		1