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BDBM50045287

E3L044850
Internal ID: BDB044850
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044850/BDB044850.sdf
Basic Properties
Compound ID
E3L044850
Internal ID
BDB044850
Molecular formula
C31H50N4O7S2
Molecular weight
654.896000
Exact mass
654.312092
XLogP
2.1029
TPSA
157.3000
HBA / HBD
8 / 5
Rotatable bonds
18
Heavy atoms / rings
44 / 3
Activity summary
IC50 unknown 13.00000000 nM
1 activity record(s) imported
InChIKey
YZCWZTFSJLJQLC-UHBCUYOASA-N
SMILES
C=CCSC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](O)CC
Aliases
BDBM50045287 (preferred) N-[Allylsulfanyl-(1-cyclohexylmethyl-2,4-dihydroxy-hexylcarbamoyl)-methyl]-2-(morpholine-4-sulfonylamino)-3-phenyl-propionamide (source_name) BDBM50045287 (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:BDBM50045287 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50045287 Open - 10.1021/jm00070a004 PMID: 8410973
PubChem CID44322075 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCSC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](O)CC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044850/BDB044850.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044850/BDB044850.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044850/BDB044850.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044850/BDB044850.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044850/BDB044850.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50045287 IC50 13 nM High DOI: 10.1021/jm00070a004
PMID: 8410973 		1