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Ketopiperazine-based inhibitor, 15

E3L000338
Internal ID: BDB000338
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000338/BDB000338.sdf
Basic Properties
Compound ID
E3L000338
Internal ID
BDB000338
Molecular formula
C32H35N3O8S
Molecular weight
621.712000
Exact mass
621.214486
XLogP
3.5880
TPSA
126.8700
HBA / HBD
9 / 2
Rotatable bonds
14
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 1200.00000000 nM
1 activity record(s) imported
InChIKey
IJDCSVYTXFLAHR-XMMPIXPASA-N
SMILES
COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2CSc2ccc3c(c2)N(CC(=O)O)C(=O)CO3)cc1
Aliases
BDBM18035 (preferred) Ketopiperazine-based inhibitor, 15 (source_name) BDBM18035 (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:BDBM18035 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM18035 Open - 10.1016/j.bmcl.2006.01.084 PMID: 16480874
PubChem CID23647914 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2CSc2ccc3c(c2)N(CC(=O)O)C(=O)CO3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000338/BDB000338.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000338/BDB000338.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000338/BDB000338.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000338/BDB000338.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000338/BDB000338.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM18035 IC50 1200 nM Low DOI: 10.1016/j.bmcl.2006.01.084
PMID: 16480874 		1