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BDBM50014042

E3L043791
Internal ID: BDB043791
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043791/BDB043791.sdf
Basic Properties
Compound ID
E3L043791
Internal ID
BDB043791
Molecular formula
C32H51N3O7
Molecular weight
589.774000
Exact mass
589.372701
XLogP
3.6656
TPSA
154.0600
HBA / HBD
7 / 5
Rotatable bonds
19
Heavy atoms / rings
42 / 2
Activity summary
IC50 unknown 5.20000000 nM
1 activity record(s) imported
InChIKey
HUEINWAWGMRRDW-PBFGUIINSA-N
SMILES
CC[C@@H](C)CNC(=O)[C@@H](NC(O)[C@@H](CC(=O)[C@H](CC(=O)O)NC(=O)COc1ccccc1)CC1CCCCC1)C(C)C
Aliases
BDBM50014042 (preferred) (3S,6R)-6-(cyclohexylmethyl)-7-hydroxy-7-[[(2S)-3-methyl-1-[[(2R)-2-methylbutyl]amino]-1-oxobutan-2-yl]amino]-4-oxo-3-[(2-phenoxyacetyl)amino]heptanoic acid (source_name) BDBM50014042 (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:BDBM50014042 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50014042 Open - 10.1021/jm00167a009 PMID: 2184238
PubChem CID44276669 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](C)CNC(=O)[C@@H](NC(O)[C@@H](CC(=O)[C@H](CC(=O)O)NC(=O)COc1ccccc1)CC1CCCCC1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043791/BDB043791.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043791/BDB043791.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043791/BDB043791.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043791/BDB043791.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043791/BDB043791.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50014042 IC50 5.2 nM Very high DOI: 10.1021/jm00167a009
PMID: 2184238 		1