< Back to small molecule database

BDBM50022371

E3L044135
Internal ID: BDB044135
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044135/BDB044135.sdf
Basic Properties
Compound ID
E3L044135
Internal ID
BDB044135
Molecular formula
C33H51N5O8S
Molecular weight
677.865000
Exact mass
677.345835
XLogP
2.7963
TPSA
188.8100
HBA / HBD
9 / 5
Rotatable bonds
18
Heavy atoms / rings
47 / 3
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
ISHCZZSJERQWIU-UYVIBWFJSA-N
SMILES
CCOC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CS(=O)(=O)C(C)C)[C@@H](C)OCc1ccccc1
Aliases
BDBM50022371 (preferred) {2-Benzyloxy-1-[1-[1-cyclohexylmethyl-2-hydroxy-3-(propane-2-sulfonyl)-propylcarbamoyl]-2-(1H-imidazol-4-yl)-ethylcarbamoyl]-propyl}-carbamic acid ethyl ester (source_name) BDBM50022371 (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:BDBM50022371 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022371 Open - 10.1021/jm00394a035 PMID: 3118024
PubChem CID90662829 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CS(=O)(=O)C(C)C)[C@@H](C)OCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044135/BDB044135.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044135/BDB044135.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044135/BDB044135.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044135/BDB044135.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044135/BDB044135.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022371 IC50 20 nM High DOI: 10.1021/jm00394a035
PMID: 3118024 		1