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BDBM50022586

E3L044174
Internal ID: BDB044174
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044174/BDB044174.sdf
Basic Properties
Compound ID
E3L044174
Internal ID
BDB044174
Molecular formula
C39H63N5O5S
Molecular weight
714.030000
Exact mass
713.454991
XLogP
5.2378
TPSA
159.2700
HBA / HBD
6 / 5
Rotatable bonds
20
Heavy atoms / rings
50 / 3
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
WPPWZLWANGOCSE-GUPXJQLASA-N
SMILES
CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)C[S+]([O-])C(C)(C)C)C(C)C
Aliases
BDBM50022586 (preferred) BDBM50022586 (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:BDBM50022586 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022586 Open - 10.1021/jm00117a027 PMID: 3137345
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)C[S+]([O-])C(C)(C)C)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044174/BDB044174.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044174/BDB044174.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044174/BDB044174.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044174/BDB044174.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044174/BDB044174.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022586 IC50 2 nM Very high DOI: 10.1021/jm00117a027
PMID: 3137345 		1