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BDBM50006843

E3L043429
Internal ID: BDB043429
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043429/BDB043429.sdf
Basic Properties
Compound ID
E3L043429
Internal ID
BDB043429
Molecular formula
C32H50N6O7S2
Molecular weight
694.921000
Exact mass
694.318240
XLogP
1.8836
TPSA
196.2100
HBA / HBD
10 / 6
Rotatable bonds
16
Heavy atoms / rings
47 / 4
Activity summary
IC50 unknown 0.58100000 nM
1 activity record(s) imported
InChIKey
PZESREMCLYKFKF-XLZVNLJPSA-N
SMILES
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)c1csc(N)n1
Aliases
BDBM50006843 (preferred) N-[(2-Amino-thiazol-4-yl)-(1-cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexylcarbamoyl)-methyl]-2-(morpholine-4-sulfonylamino)-3-phenyl-propionamide (source_name) BDBM50006843 (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:BDBM50006843 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50006843 Open - 10.1021/jm00092a006 PMID: 1635057
PubChem CID44320565 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(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)c1csc(N)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043429/BDB043429.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043429/BDB043429.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043429/BDB043429.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043429/BDB043429.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043429/BDB043429.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006843 IC50 0.581 nM Very high DOI: 10.1021/jm00092a006
PMID: 1635057 		1