< Back to small molecule database

BDBM50012256

E3L043722
Internal ID: BDB043722
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043722/BDB043722.sdf
Basic Properties
Compound ID
E3L043722
Internal ID
BDB043722
Molecular formula
C31H50N6O10S
Molecular weight
698.840000
Exact mass
698.330913
XLogP
-1.8476
TPSA
204.9400
HBA / HBD
11 / 5
Rotatable bonds
18
Heavy atoms / rings
48 / 3
Activity summary
IC50 unknown 130.00000000 nM
1 activity record(s) imported
InChIKey
WLTLARBMGKAORP-HVUBRIRVSA-N
SMILES
COC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCCN1CCOCC1
Aliases
BDBM50012256 (preferred) BDBM50012256 (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:BDBM50012256 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50012256 Open - 10.1021/jm00111a002 PMID: 2066966
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCCN1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043722/BDB043722.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043722/BDB043722.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043722/BDB043722.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043722/BDB043722.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043722/BDB043722.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50012256 IC50 130 nM Moderate DOI: 10.1021/jm00111a002
PMID: 2066966 		1