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BDBM50045280

E3L044843
Internal ID: BDB044843
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044843/BDB044843.sdf
Basic Properties
Compound ID
E3L044843
Internal ID
BDB044843
Molecular formula
C33H51N5O7S2
Molecular weight
693.933000
Exact mass
693.322991
XLogP
2.1126
TPSA
183.3200
HBA / HBD
9 / 6
Rotatable bonds
17
Heavy atoms / rings
47 / 4
Activity summary
IC50 unknown 0.30000000 nM
1 activity record(s) imported
InChIKey
WYYVIFHQMYJLJN-MZBLVXSRSA-N
SMILES
CC[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)c1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Aliases
BDBM50045280 (preferred) N-[2-(5-Amino-thiophen-3-yl)-1-(1-cyclohexylmethyl-2,4-dihydroxy-hexylcarbamoyl)-ethyl]-2-(morpholine-4-sulfonylamino)-3-phenyl-propionamide (source_name) BDBM50045280 (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:BDBM50045280 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50045280 Open - 10.1021/jm00070a004 PMID: 8410973
PubChem CID44322035 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](Cc1csc(N)c1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044843/BDB044843.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044843/BDB044843.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044843/BDB044843.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044843/BDB044843.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044843/BDB044843.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50045280 IC50 0.3 nM Very high DOI: 10.1021/jm00070a004
PMID: 8410973 		1