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BDBM50280219

E3L050850
Internal ID: BDB050850
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050850/BDB050850.sdf
Basic Properties
Compound ID
E3L050850
Internal ID
BDB050850
Molecular formula
C37H51N3O6S2
Molecular weight
697.964000
Exact mass
697.321928
XLogP
5.3804
TPSA
134.6900
HBA / HBD
8 / 3
Rotatable bonds
18
Heavy atoms / rings
48 / 4
Activity summary
IC50 unknown 0.77000000 nM
2 activity record(s) imported
InChIKey
PJOKPPQHGIDJQG-WVRPNUIFSA-N
SMILES
CO[C@@H](CC(C)C)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)c1ccccc1
Aliases
BDBM50280219 (preferred) 3-Benzenesulfonyl-2-benzyl-N-[(S)-1-((1S,2R,3S)-1-cyclohexylmethyl-2-hydroxy-3-methoxy-5-methyl-hexylcarbamoyl)-2-thiazol-4-yl-ethyl]-propionamide (source_name) BDBM50280219 (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:BDBM50280219 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50280219 Open - 10.1016/S0960-894X(00)80522-3
PubChem CID44279815 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@@H](CC(C)C)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050850/BDB050850.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050850/BDB050850.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050850/BDB050850.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050850/BDB050850.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050850/BDB050850.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50280219 IC50 18 nM High DOI: 10.1016/S0960-894X(00)80522-3 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50280219 IC50 0.77 nM Very high DOI: 10.1016/S0960-894X(00)80522-3 1