< Back to small molecule database

BDBM50280232

E3L050863
Internal ID: BDB050863
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050863/BDB050863.sdf
Basic Properties
Compound ID
E3L050863
Internal ID
BDB050863
Molecular formula
C33H54N2O6S
Molecular weight
606.870000
Exact mass
606.370258
XLogP
4.4899
TPSA
132.8000
HBA / HBD
6 / 4
Rotatable bonds
16
Heavy atoms / rings
42 / 3
Activity summary
IC50 unknown 1.90000000 nM
2 activity record(s) imported
InChIKey
VUPHLEZDJPQNQD-XFSWMMSRSA-N
SMILES
CCCC[C@H](NC(=O)[C@H]1[C@H](c2ccccc2)[C@@H]1S(=O)(=O)C(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Aliases
BDBM50280232 (preferred) BDBM50280232 (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:BDBM50280232 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50280232 Open - 10.1016/S0960-894X(00)80522-3
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC[C@H](NC(=O)[C@H]1[C@H](c2ccccc2)[C@@H]1S(=O)(=O)C(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050863/BDB050863.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050863/BDB050863.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050863/BDB050863.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050863/BDB050863.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050863/BDB050863.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50280232 IC50 160 nM Moderate DOI: 10.1016/S0960-894X(00)80522-3 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50280232 IC50 1.9 nM Very high DOI: 10.1016/S0960-894X(00)80522-3 1