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BDBM18270

E3L000347
Internal ID: BDB000347
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000347/BDB000347.sdf
Basic Properties
Compound ID
E3L000347
Internal ID
BDB000347
Molecular formula
C26H44N2O6
Molecular weight
480.646000
Exact mass
480.319937
XLogP
3.0825
TPSA
120.1100
HBA / HBD
7 / 3
Rotatable bonds
16
Heavy atoms / rings
34 / 1
Activity summary
IC50 unknown 4.00000000 nM
1 activity record(s) imported
InChIKey
JUPOTOZFKVZQII-GBAJDQEWSA-N
SMILES
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCC(=O)OC)c1)C(C)C
Aliases
BDBM18270 (preferred) methyl 2-{5-[(2S,4S,5S,7R)-4-amino-7-(butylcarbamoyl)-5-hydroxy-7-methyl-2-(propan-2-yl)heptyl]-2-methoxyphenoxy}acetate (source_name) BDBM18270 (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:BDBM18270 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM18270 Open - 10.1021/jm070314y PMID: 17824679
PubChem CID9982634 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCC(=O)OC)c1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000347/BDB000347.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000347/BDB000347.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000347/BDB000347.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000347/BDB000347.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000347/BDB000347.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM18270 IC50 4 nM Very high DOI: 10.1021/jm070314y
PMID: 17824679 		1