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BDBM50368788

E3L054271
Internal ID: BDB054271
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB054271/BDB054271.sdf
Basic Properties
Compound ID
E3L054271
Internal ID
BDB054271
Molecular formula
C30H55N3O7
Molecular weight
569.784000
Exact mass
569.404001
XLogP
4.2260
TPSA
143.0600
HBA / HBD
7 / 4
Rotatable bonds
15
Heavy atoms / rings
40 / 1
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
FTHJSTXANKAZRW-BMRDAKNSSA-N
SMILES
CCOC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)[C@H](C)CC
Aliases
BDBM50368788 (preferred) ethyl (4S)-4-[[(2S,3R)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate (source_name) BDBM50368788 (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:BDBM50368788 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50368788 Open - 10.1021/jm00056a007 PMID: 8474103
PubChem CID56671625 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)[C@H](C)CC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054271/BDB054271.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054271/BDB054271.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054271/BDB054271.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054271/BDB054271.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054271/BDB054271.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50368788 IC50 >10000 nM Low DOI: 10.1021/jm00056a007
PMID: 8474103 		1