< Back to small molecule database

BDBM50022368

E3L044132
Internal ID: BDB044132
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044132/BDB044132.sdf
Basic Properties
Compound ID
E3L044132
Internal ID
BDB044132
Molecular formula
C31H51N3O8S
Molecular weight
625.829000
Exact mass
625.339687
XLogP
2.6273
TPSA
171.1300
HBA / HBD
8 / 5
Rotatable bonds
14
Heavy atoms / rings
43 / 2
Activity summary
IC50 unknown 8.00000000 nM
1 activity record(s) imported
InChIKey
XTEOCWMPCKJLAB-FFXRMZKPSA-N
SMILES
CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](C)O
Aliases
BDBM50022368 (preferred) (1-{1-[1-Cyclohexylmethyl-2-hydroxy-3-(propane-2-sulfonyl)-propylcarbamoyl]-2-hydroxy-propylcarbamoyl}-2-phenyl-ethyl)-carbamic acid tert-butyl ester (source_name) BDBM50022368 (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:BDBM50022368 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022368 Open - 10.1021/jm00394a035 PMID: 3118024
PubChem CID90662836 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](C)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044132/BDB044132.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044132/BDB044132.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044132/BDB044132.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044132/BDB044132.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044132/BDB044132.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022368 IC50 8 nM Very high DOI: 10.1021/jm00394a035
PMID: 3118024 		1