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Ketopiperazine-based inhibitor, 12

E3L000335
Internal ID: BDB000335
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000335/BDB000335.sdf
Basic Properties
Compound ID
E3L000335
Internal ID
BDB000335
Molecular formula
C34H41N3O8
Molecular weight
619.715000
Exact mass
619.289365
XLogP
3.8266
TPSA
108.0300
HBA / HBD
9 / 1
Rotatable bonds
16
Heavy atoms / rings
45 / 5
Activity summary
IC50 unknown 0.68000000 nM
1 activity record(s) imported
InChIKey
WKNXTOXSVTVKNH-HHHXNRCGSA-N
SMILES
COCCCN1C(=O)COc2ccc(OC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21
Aliases
BDBM18032 (preferred) Ketopiperazine-based inhibitor, 12 (source_name) BDBM18032 (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:BDBM18032 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM18032 Open - 10.1016/j.bmcl.2006.01.084 PMID: 16480874
PubChem CID23644727 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCN1C(=O)COc2ccc(OC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000335/BDB000335.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000335/BDB000335.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000335/BDB000335.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000335/BDB000335.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000335/BDB000335.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM18032 IC50 0.68 nM Very high DOI: 10.1016/j.bmcl.2006.01.084
PMID: 16480874 		1