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BDBM50014034

E3L043789
Internal ID: BDB043789
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043789/BDB043789.sdf
Basic Properties
Compound ID
E3L043789
Internal ID
BDB043789
Molecular formula
C32H50N2O8
Molecular weight
590.758000
Exact mass
590.356717
XLogP
3.3369
TPSA
162.2600
HBA / HBD
7 / 5
Rotatable bonds
18
Heavy atoms / rings
42 / 2
Activity summary
IC50 unknown 3.60000000 nM
1 activity record(s) imported
InChIKey
PSWWSKOMFPZUDY-BJWYQQHASA-N
SMILES
CC[C@@H](C)CNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)C(C(=O)COc1ccccc1)C(O)C(=O)O)C(C)C
Aliases
BDBM50014034 (preferred) 3-[1-Cyclohexylmethyl-2-hydroxy-5-methyl-4-(2-methyl-butylcarbamoyl)-hexylcarbamoyl]-2-hydroxy-4-oxo-5-phenoxy-pentanoic acid (source_name) BDBM50014034 (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:BDBM50014034 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50014034 Open - 10.1021/jm00167a009 PMID: 2184238
PubChem CID44276585 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](CC(O)[C@H](CC1CCCCC1)NC(=O)C(C(=O)COc1ccccc1)C(O)C(=O)O)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043789/BDB043789.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043789/BDB043789.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043789/BDB043789.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043789/BDB043789.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043789/BDB043789.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50014034 IC50 3.6 nM Very high DOI: 10.1021/jm00167a009
PMID: 2184238 		1