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Ketopiperazine-based inhibitor, 13

E3L000336
Internal ID: BDB000336
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000336/BDB000336.sdf
Basic Properties
Compound ID
E3L000336
Internal ID
BDB000336
Molecular formula
C34H41N3O7S
Molecular weight
635.783000
Exact mass
635.266522
XLogP
4.5399
TPSA
98.8000
HBA / HBD
9 / 1
Rotatable bonds
16
Heavy atoms / rings
45 / 5
Activity summary
IC50 unknown 0.18000000 nM
1 activity record(s) imported
InChIKey
OKAUHDJQKYCWBT-HHHXNRCGSA-N
SMILES
COCCCN1C(=O)COc2ccc(SC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21
Aliases
BDBM18033 (preferred) Ketopiperazine-based inhibitor, 13 (source_name) BDBM18033 (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:BDBM18033 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM18033 Open - 10.1016/j.bmcl.2006.01.084 PMID: 16480874
PubChem CID11422288 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCN1C(=O)COc2ccc(SC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000336/BDB000336.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000336/BDB000336.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000336/BDB000336.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000336/BDB000336.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000336/BDB000336.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM18033 IC50 0.18 nM Very high DOI: 10.1016/j.bmcl.2006.01.084
PMID: 16480874 		1