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BDBM50006862

E3L043447
Internal ID: BDB043447
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043447/BDB043447.sdf
Basic Properties
Compound ID
E3L043447
Internal ID
BDB043447
Molecular formula
C32H51N7O7S2
Molecular weight
709.936000
Exact mass
709.329139
XLogP
0.9747
TPSA
205.0800
HBA / HBD
10 / 6
Rotatable bonds
19
Heavy atoms / rings
48 / 3
Activity summary
IC50 unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
HTYAXNZNPVQRQT-JCXJWVNZSA-N
SMILES
CC[C@@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Aliases
BDBM50006862 (preferred) BDBM50006862 (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:BDBM50006862 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50006862 Open - 10.1021/jm00092a006 PMID: 1635057
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043447/BDB043447.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043447/BDB043447.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043447/BDB043447.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043447/BDB043447.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043447/BDB043447.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006862 IC50 14 nM High DOI: 10.1021/jm00092a006
PMID: 1635057 		1