< Back to small molecule database

BDBM50006439

E3L043427
Internal ID: BDB043427
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043427/BDB043427.sdf
Basic Properties
Compound ID
E3L043427
Internal ID
BDB043427
Molecular formula
C38H57N11O6S
Molecular weight
796.012000
Exact mass
795.421400
XLogP
1.9419
TPSA
212.5900
HBA / HBD
12 / 5
Rotatable bonds
17
Heavy atoms / rings
56 / 5
Activity summary
IC50 unknown 359.00000000 nM
1 activity record(s) imported
InChIKey
VMFSYJVCOABCNM-YDPTYEFTSA-N
SMILES
CN1CCN(C(=O)Cn2nnnc2SC[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1
Aliases
BDBM50006439 (preferred) BDBM50006439 (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:BDBM50006439 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50006439 Open - 10.1021/jm00089a023 PMID: 1597860
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(C(=O)Cn2nnnc2SC[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043427/BDB043427.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043427/BDB043427.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043427/BDB043427.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043427/BDB043427.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043427/BDB043427.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006439 IC50 359 nM Moderate DOI: 10.1021/jm00089a023
PMID: 1597860 		1