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Ketopiperazine-based inhibitor, 14

E3L000337
Internal ID: BDB000337
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000337/BDB000337.sdf
Basic Properties
Compound ID
E3L000337
Internal ID
BDB000337
Molecular formula
C32H35N3O9
Molecular weight
605.644000
Exact mass
605.237330
XLogP
2.8747
TPSA
136.1000
HBA / HBD
9 / 2
Rotatable bonds
14
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 364.00000000 nM
1 activity record(s) imported
InChIKey
XTVVJSSQHZOGSY-XMMPIXPASA-N
SMILES
COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CC(=O)O)C(=O)CO3)cc1
Aliases
BDBM18034 (preferred) Ketopiperazine-based inhibitor, 14 (source_name) BDBM18034 (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:BDBM18034 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM18034 Open - 10.1016/j.bmcl.2006.01.084 PMID: 16480874
PubChem CID11962165 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CC(=O)O)C(=O)CO3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000337/BDB000337.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000337/BDB000337.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000337/BDB000337.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000337/BDB000337.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000337/BDB000337.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM18034 IC50 364 nM Moderate DOI: 10.1016/j.bmcl.2006.01.084
PMID: 16480874 		1