< Back to small molecule database

BDBM50009885

E3L043594
Internal ID: BDB043594
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043594/BDB043594.sdf
Basic Properties
Compound ID
E3L043594
Internal ID
BDB043594
Molecular formula
C38H60N8O8S2
Molecular weight
821.080000
Exact mass
820.397553
XLogP
-0.4811
TPSA
216.6900
HBA / HBD
10 / 7
Rotatable bonds
18
Heavy atoms / rings
56 / 4
Activity summary
IC50 unknown 3.30000000 nM
1 activity record(s) imported
InChIKey
PMGOEWJGCKXYHF-XMCIUJAFSA-N
SMILES
CNC(=S)NCC#CCC(NC(=O)C(Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)NC(CC1CCCCC1)[C@@H](O)CC(=O)N1CCOC(CCN)C1
Aliases
BDBM50009885 (preferred) BDBM50009885 (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:BDBM50009885 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50009885 Open - 10.1021/jm00108a004 PMID: 1901910
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=S)NCC#CCC(NC(=O)C(Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)NC(CC1CCCCC1)[C@@H](O)CC(=O)N1CCOC(CCN)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043594/BDB043594.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043594/BDB043594.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043594/BDB043594.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043594/BDB043594.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043594/BDB043594.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50009885 IC50 3.3 nM Very high DOI: 10.1021/jm00108a004
PMID: 1901910 		1