< Back to small molecule database

BDBM50045286

E3L044849
Internal ID: BDB044849
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044849/BDB044849.sdf
Basic Properties
Compound ID
E3L044849
Internal ID
BDB044849
Molecular formula
C32H50N6O7S
Molecular weight
662.854000
Exact mass
662.346169
XLogP
1.1920
TPSA
185.9800
HBA / HBD
8 / 6
Rotatable bonds
17
Heavy atoms / rings
46 / 4
Activity summary
IC50 unknown 1.10000000 nM
1 activity record(s) imported
InChIKey
UXMAYVMTBZDBGV-MZBLVXSRSA-N
SMILES
CC[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Aliases
BDBM50045286 (preferred) N-[1-(1-Cyclohexylmethyl-2,4-dihydroxy-hexylcarbamoyl)-2-(4H-imidazol-4-yl)-ethyl]-2-(morpholine-4-sulfonylamino)-3-phenyl-propionamide (source_name) BDBM50045286 (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:BDBM50045286 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50045286 Open - 10.1021/jm00070a004 PMID: 8410973
PubChem CID91929322 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044849/BDB044849.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044849/BDB044849.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044849/BDB044849.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044849/BDB044849.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044849/BDB044849.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50045286 IC50 1.1 nM Very high DOI: 10.1021/jm00070a004
PMID: 8410973 		1