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BDBM50367711

E3L054239
Internal ID: BDB054239
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB054239/BDB054239.sdf
Basic Properties
Compound ID
E3L054239
Internal ID
BDB054239
Molecular formula
C47H68N6O7
Molecular weight
829.096000
Exact mass
828.514949
XLogP
5.9955
TPSA
187.8500
HBA / HBD
8 / 6
Rotatable bonds
25
Heavy atoms / rings
60 / 3
Activity summary
IC50 unknown 26.00000000 nM
1 activity record(s) imported
InChIKey
HFIJSBCUFNHKKK-TYUXPUMBSA-N
SMILES
CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@H](C(=O)N[C@H](C(=O)NCc1ccccn1)[C@H](C)CC)C(C)C
Aliases
BDBM50367711 (preferred) BDBM50367711 (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:BDBM50367711 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50367711 Open - 10.1021/jm00402a021 PMID: 3290485
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@H](C(=O)N[C@H](C(=O)NCc1ccccn1)[C@H](C)CC)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054239/BDB054239.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054239/BDB054239.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054239/BDB054239.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054239/BDB054239.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054239/BDB054239.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50367711 IC50 26 nM High DOI: 10.1021/jm00402a021
PMID: 3290485 		1