< Back to small molecule database

BDBM50046809

E3L044909
Internal ID: BDB044909
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044909/BDB044909.sdf
Basic Properties
Compound ID
E3L044909
Internal ID
BDB044909
Molecular formula
C34H52N4O6S2
Molecular weight
676.946000
Exact mass
676.332827
XLogP
2.9812
TPSA
148.9300
HBA / HBD
9 / 4
Rotatable bonds
17
Heavy atoms / rings
46 / 4
Activity summary
IC50 unknown 3.90000000 nM
1 activity record(s) imported
InChIKey
HIPILNLQJGFQLX-CDPVQLQCSA-N
SMILES
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C1CN(C)C1
Aliases
BDBM50046809 (preferred) 2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexylcarbamoyl)-2-thiazol-4-yl-ethyl]-3-(1-methyl-azetidine-3-sulfonyl)-propionamide (source_name) BDBM50046809 (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:BDBM50046809 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50046809 Open - 10.1021/jm00056a006 PMID: 8474102
PubChem CID10484665 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C1CN(C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044909/BDB044909.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044909/BDB044909.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044909/BDB044909.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044909/BDB044909.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044909/BDB044909.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50046809 IC50 3.9 nM Very high DOI: 10.1021/jm00056a006
PMID: 8474102 		1