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Ketopiperazine-based inhibitor, 2

E3L000325
Internal ID: BDB000325
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000325/BDB000325.sdf
Basic Properties
Compound ID
E3L000325
Internal ID
BDB000325
Molecular formula
C36H46N4O6
Molecular weight
630.786000
Exact mass
630.341735
XLogP
4.2956
TPSA
92.8100
HBA / HBD
8 / 1
Rotatable bonds
15
Heavy atoms / rings
46 / 5
Activity summary
IC50 unknown 4.00000000 nM
1 activity record(s) imported
InChIKey
QUBCQRMRMDXUHX-WJOKGBTCSA-N
SMILES
COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCN(C)C(C)=O)CCC3)cc1
Aliases
BDBM18022 (preferred) Ketopiperazine-based inhibitor, 2 (source_name) BDBM18022 (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:BDBM18022 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM18022 Open - 10.1016/j.bmcl.2006.01.084 PMID: 16480874
PubChem CID23644725 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(CCN(C)C(C)=O)CCC3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000325/BDB000325.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000325/BDB000325.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000325/BDB000325.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000325/BDB000325.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000325/BDB000325.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM18022 IC50 4 nM Very high DOI: 10.1016/j.bmcl.2006.01.084
PMID: 16480874 		1