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BDBM50022365

E3L044129
Internal ID: BDB044129
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044129/BDB044129.sdf
Basic Properties
Compound ID
E3L044129
Internal ID
BDB044129
Molecular formula
C35H48N4O5S
Molecular weight
636.859000
Exact mass
636.334542
XLogP
4.1779
TPSA
141.2500
HBA / HBD
6 / 4
Rotatable bonds
16
Heavy atoms / rings
45 / 4
Activity summary
IC50 unknown 70.00000000 nM
1 activity record(s) imported
InChIKey
WLAXVYYFPIRCJC-FKEPZKGNSA-N
SMILES
CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)Cc1ccccc1
Aliases
BDBM50022365 (preferred) 2-Benzyl-N-[1-[1-cyclohexylmethyl-2-hydroxy-3-(propane-2-sulfonyl)-propylcarbamoyl]-2-(1H-imidazol-4-yl)-ethyl]-3-phenyl-propionamide (source_name) BDBM50022365 (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:BDBM50022365 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022365 Open - 10.1021/jm00394a035 PMID: 3118024
PubChem CID44308293 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(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044129/BDB044129.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044129/BDB044129.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044129/BDB044129.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044129/BDB044129.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044129/BDB044129.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022365 IC50 70 nM High DOI: 10.1021/jm00394a035
PMID: 3118024 		1